N-(2-hydroxy-2-phenylethyl)-N,6-dimethyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 795621
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)Cc1c(C)cccc1)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccncc1)C)C
• InChI: InChI=1S/C30H31N3O3/c1-21-9-7-8-12-25(21)18-26-29(30(36)32(3)20-28(35)24-10-5-4-6-11-24)27(34)17-22(2)33(26)19-23-13-15-31-16-14-23/h4-17,28,35H,18-20H2,1-3H3
• InChIKey: XDDQSTFKHITJQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.092556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0370927
• LogD (pH = 7.4): 4.0589957
• Log P: 4.059284
• 摩尔折射率: 144.9302 cm^3
• 极化性: 54.30582 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 1.73
• LOG S: -6.03
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8