1-methyl-N-[(3-methylphenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 654716
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N(Cc2cc(ccc2)C)CC2OCCC2)cn(c(=O)cc1)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1ccc(=O)n(c1)C)CC1CCCO1
• InChI: InChI=1S/C20H24N2O3/c1-15-5-3-6-16(11-15)12-22(14-18-7-4-10-25-18)20(24)17-8-9-19(23)21(2)13-17/h3,5-6,8-9,11,13,18H,4,7,10,12,14H2,1-2H3
• InChIKey: AYNPKFSKTFBQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-methylphenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(3-methylphenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: 1-methyl-N-(3-methylbenzyl)-6-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9724838
• LogD (pH = 7.4): 1.9724848
• Log P: 1.972485
• 摩尔折射率: 98.4653 cm^3
• 极化性: 37.19904 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.53
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5