N-cyclopentyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[(2-methylphenyl)methyl]propanamide

• ChemBase编号: 766376
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: n1(c(=O)cccc1C)CCC(=O)N(Cc1c(C)cccc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccccc1C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C22H28N2O2/c1-17-8-3-4-10-19(17)16-24(20-11-5-6-12-20)22(26)14-15-23-18(2)9-7-13-21(23)25/h3-4,7-10,13,20H,5-6,11-12,14-16H2,1-2H3
• InChIKey: BIDDXVTWUJKFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[(2-methylphenyl)methyl]propanamide
• IUPAC传统名: N-cyclopentyl-3-(2-methyl-6-oxopyridin-1-yl)-N-[(2-methylphenyl)methyl]propanamide
• 别名: N-cyclopentyl-N-(2-methylbenzyl)-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3906124
• LogD (pH = 7.4): 3.3906126
• Log P: 3.3906126
• 摩尔折射率: 107.2277 cm^3
• 极化性: 40.194458 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.74
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6