1-benzyl-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 843637
• 分子式: C26H26ClN3O4
• 平均质量: 479.95534
• 单一同位素质量: 479.16118401
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)Cc1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCOc2c(C1)cc(Cl)cc2)C
• InChI: InChI=1S/C26H26ClN3O4/c1-17(2)28-25(32)21-15-29(13-18-6-4-3-5-7-18)16-22(24(21)31)26(33)30-10-11-34-23-9-8-20(27)12-19(23)14-30/h3-9,12,15-17H,10-11,13-14H2,1-2H3,(H,28,32)
• InChIKey: MCVYGWGEBSEISE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.663185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.385606
• LogD (pH = 7.4): 3.3856063
• Log P: 3.3856065
• 摩尔折射率: 131.0858 cm^3
• 极化性: 49.93844 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.79
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4