2-(cyclopentylmethyl)-N-ethyl-1-(2-methoxyethyl)-6-methyl-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 381436
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C24H33N3O3/c1-4-26(17-20-9-11-25-12-10-20)24(29)23-21(16-19-7-5-6-8-19)27(13-14-30-3)18(2)15-22(23)28/h9-12,15,19H,4-8,13-14,16-17H2,1-3H3
• InChIKey: MLZJNLQZHWMZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-N-ethyl-1-(2-methoxyethyl)-6-methyl-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-N-ethyl-1-(2-methoxyethyl)-6-methyl-4-oxo-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-N-ethyl-1-(2-methoxyethyl)-6-methyl-4-oxo-N-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6751509
• LogD (pH = 7.4): 2.7831328
• Log P: 2.7847524
• 摩尔折射率: 121.5604 cm^3
• 极化性: 45.584423 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.92
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7