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

• ChemBase编号: 778338
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C25H25N3O4/c1-26-24(30)20-16-27(12-11-18-7-3-2-4-8-18)17-21(23(20)29)25(31)28-13-14-32-22-10-6-5-9-19(22)15-28/h2-10,16-17H,11-15H2,1H3,(H,26,30)
• InChIKey: UDLKBCCCDLJOHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-1-(2-phenylethyl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-N-methyl-4-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.170817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2968397
• LogD (pH = 7.4): 2.29684
• Log P: 2.29684
• 摩尔折射率: 121.8686 cm^3
• 极化性: 46.148872 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: 1.31
• LOG S: -5.27
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5