2-oxo-6-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 753121
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C23H22N2O3/c26-22(19-10-11-20(25-23(19)27)17-6-2-1-3-7-17)24-15-16-12-13-28-21-9-5-4-8-18(21)14-16/h1-11,16H,12-15H2,(H,24,26)(H,25,27)
• InChIKey: JOBXXLZAYFTJNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-oxo-6-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 2-oxo-6-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.110137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.510205
• LogD (pH = 7.4): 2.5094655
• Log P: 2.5102146
• 摩尔折射率: 109.6934 cm^3
• 极化性: 41.40115 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.66
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4