2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 770947
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)NCCc1ncccc1
• Canonical SMILES: COCc1c(C(=O)NCCc2ccccn2)c(=O)cc(n1CCCc1ccccc1)C
• InChI: InChI=1S/C25H29N3O3/c1-19-17-23(29)24(25(30)27-15-13-21-12-6-7-14-26-21)22(18-31-2)28(19)16-8-11-20-9-4-3-5-10-20/h3-7,9-10,12,14,17H,8,11,13,15-16,18H2,1-2H3,(H,27,30)
• InChIKey: HICIZEQUERTDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.156866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9001296
• LogD (pH = 7.4): 2.9435415
• Log P: 2.9441264
• 摩尔折射率: 124.2389 cm^3
• 极化性: 46.626488 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -5.86
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 9