3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)propanamide

• ChemBase ID: 435383
• Molecular Formular: C20H29ClN2O3
• Molecular Mass: 380.90886
• Monoisotopic Mass: 380.18667048
• SMILES: c12c(OC(CN(C1)CCC(=O)N(CC1OCCCC1)C)C)ccc(c2)Cl
• Canonical SMILES: CC1CN(CCC(=O)N(CC2CCCCO2)C)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C20H29ClN2O3/c1-15-12-23(13-16-11-17(21)6-7-19(16)26-15)9-8-20(24)22(2)14-18-5-3-4-10-25-18/h6-7,11,15,18H,3-5,8-10,12-14H2,1-2H3
• InChIKey: AWOKLVSTISWTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)propanamide
• Synonyms: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8060505
• LogD (pH = 7.4): 2.4545538
• Log P: 2.8246293
• Molar Refractivity: 103.5738 cm^3
• Polarizability: 40.621777 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.41
• LOG S: -3.81
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5