N-(2-hydroxy-2-phenylethyl)-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 778466
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1(c(=O)cccc1C)CCC(=O)N(CC(c1ccccc1)O)Cc1ccncc1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)CCn1c(C)cccc1=O)Cc1ccncc1
• InChI: InChI=1S/C23H25N3O3/c1-18-6-5-9-23(29)26(18)15-12-22(28)25(16-19-10-13-24-14-11-19)17-21(27)20-7-3-2-4-8-20/h2-11,13-14,21,27H,12,15-17H2,1H3
• InChIKey: BHUUMZDUGWRARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-3-(2-methyl-6-oxopyridin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-(2-hydroxy-2-phenylethyl)-3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.091898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2893517
• LogD (pH = 7.4): 1.3973354
• Log P: 1.3989551
• 摩尔折射率: 114.1915 cm^3
• 极化性: 42.93833 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: 1.72
• LOG S: -2.22
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8