2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase ID: 370350
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: C1(=S)N[C@H](CC(=O)N2Cc3c(OCC2)ccc(c3)CN2CCOCC2)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C21H30N4O3S/c1-15-10-18(23-21(29)22-15)12-20(26)25-6-9-28-19-3-2-16(11-17(19)14-25)13-24-4-7-27-8-5-24/h2-3,11,15,18H,4-10,12-14H2,1H3,(H2,22,23,29)/t15-,18+/m1/s1
• InChIKey: PMVXGTZQFHMVAP-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• Synonyms: (4R*,6S*)-4-methyl-6-{2-[7-(4-morpholinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}tetrahydro-2(1H)-pyrimidinethione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.20137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21933737
• LogD (pH = 7.4): 0.7613574
• Log P: 0.81174356
• Molar Refractivity: 117.0359 cm^3
• Polarizability: 45.571693 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -3.42
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 4