N-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 349720
• 分子式: C29H29N3O3
• 平均质量: 467.55886
• 单一同位素质量: 467.2208918
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCCc1ccc(cc1)O)Cc1c(C)cccc1
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C29H29N3O3/c1-20-7-3-4-8-23(20)18-26-28(29(35)31-16-14-22-10-12-25(33)13-11-22)27(34)17-21(2)32(26)19-24-9-5-6-15-30-24/h3-13,15,17,33H,14,16,18-19H2,1-2H3,(H,31,35)
• InChIKey: CHBRUHSNQHJJPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5150995
• LogD (pH = 7.4): 4.5289073
• Log P: 4.5325108
• 摩尔折射率: 140.2847 cm^3
• 极化性: 52.45127 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -8.02
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8