ethyl 2-{N-methyl-1-[6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-3-yl]formamido}acetate

• ChemBase编号: 380325
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)C
• InChI: InChI=1S/C26H29N3O4/c1-4-33-24(31)18-28(3)26(32)25-22(14-13-20-10-6-5-7-11-20)29(19(2)16-23(25)30)17-21-12-8-9-15-27-21/h5-12,15-16H,4,13-14,17-18H2,1-3H3
• InChIKey: JFVWDEYVWTZRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{N-methyl-1-[6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-3-yl]formamido}acetate
• IUPAC传统名: ethyl 2-{N-methyl-1-[6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridin-3-yl]formamido}acetate
• 别名: ethyl N-methyl-N-{[6-methyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinyl]carbonyl}glycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9410815
• LogD (pH = 7.4): 2.9582272
• Log P: 2.9584506
• 摩尔折射率: 128.995 cm^3
• 极化性: 48.540756 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -5.0
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 8