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

• ChemBase编号: 526585
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2O3/c1-4-18-14(2)11-17(21(25)23(18)3)20(24)22-13-15-9-10-26-19-8-6-5-7-16(19)12-15/h5-8,11,15H,4,9-10,12-13H2,1-3H3,(H,22,24)
• InChIKey: KKYVPWWZZAJBOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.323148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.403942
• LogD (pH = 7.4): 2.4039426
• Log P: 2.4039426
• 摩尔折射率: 103.5321 cm^3
• 极化性: 39.102272 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.07
• LOG S: -4.41
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4