5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-N-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 473500
• 分子式: C26H26ClN3O4
• 平均质量: 479.95534
• 单一同位素质量: 479.16118401
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C26H26ClN3O4/c1-28-25(32)21-16-29(11-5-8-18-6-3-2-4-7-18)17-22(24(21)31)26(33)30-12-13-34-23-10-9-20(27)14-19(23)15-30/h2-4,6-7,9-10,14,16-17H,5,8,11-13,15H2,1H3,(H,28,32)
• InChIKey: VFSIPZZWYQNMGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-N-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxamide
• 别名: 5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-N-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -6.55

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.809503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.345453
• LogD (pH = 7.4): 3.3454533
• Log P: 3.3454533
• 摩尔折射率: 131.2744 cm^3
• 极化性: 49.866497 Å^3
• 极化表面积: 78.95 Å^2