N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 323714
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C1(C(=O)NCCN2Cc3c(OC(C2)C)ccc(c3)C)Cc2c(OC1)cccc2
• Canonical SMILES: CC1CN(CCNC(=O)C2COc3c(C2)cccc3)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C23H28N2O3/c1-16-7-8-22-19(11-16)14-25(13-17(2)28-22)10-9-24-23(26)20-12-18-5-3-4-6-21(18)27-15-20/h3-8,11,17,20H,9-10,12-15H2,1-2H3,(H,24,26)
• InChIKey: LMDATTPZGPLQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.520786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6168674
• LogD (pH = 7.4): 3.174269
• Log P: 3.439335
• Molar Refractivity: 109.8225 cm^3
• Polarizability: 42.72787 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.48
• LOG S: -4.11
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4