N-cyclopentyl-N-[(2-methylphenyl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 434574
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)C2CCCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N(C1CCCC1)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-15(2)20-13-12-19(21(25)23-20)22(26)24(18-10-6-7-11-18)14-17-9-5-4-8-16(17)3/h4-5,8-9,12-13,15,18H,6-7,10-11,14H2,1-3H3,(H,23,25)
• InChIKey: KBIDDZBJZZSHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2-methylphenyl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-6-isopropyl-N-[(2-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-cyclopentyl-6-isopropyl-N-(2-methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.69354
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9266758
• LogD (pH = 7.4): 3.9264832
• Log P: 3.926679
• 摩尔折射率: 106.6169 cm^3
• 极化性: 40.194458 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.79
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5