6-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 445999
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(c(c(=O)cc(n1CC1OCCC1)C)C(=O)NCCc1ncccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)CC1CCCO1)C)NCCc1ccccn1
• InChI: InChI=1S/C27H31N3O3/c1-20-18-25(31)26(27(32)29-16-14-22-10-5-6-15-28-22)24(13-12-21-8-3-2-4-9-21)30(20)19-23-11-7-17-33-23/h2-6,8-10,15,18,23H,7,11-14,16-17,19H2,1H3,(H,29,32)
• InChIKey: UVYBEXNXKPIFRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.271908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3656938
• LogD (pH = 7.4): 3.4091063
• Log P: 3.4096909
• 摩尔折射率: 131.4501 cm^3
• 极化性: 49.581158 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.83
• LOG S: -6.33
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 9