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

• ChemBase编号: 755354
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(c(=O)cccc1C)CCC(=O)N(Cc1ncccc1)CCc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CCc1ccccc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C23H25N3O2/c1-19-8-7-12-23(28)26(19)17-14-22(27)25(18-21-11-5-6-15-24-21)16-13-20-9-3-2-4-10-20/h2-12,15H,13-14,16-18H2,1H3
• InChIKey: MOUNXSJVVKEKTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3817368
• LogD (pH = 7.4): 2.3991957
• Log P: 2.3994231
• 摩尔折射率: 112.4618 cm^3
• 极化性: 42.330055 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.56
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8