N-butyl-N-[(3-methoxyphenyl)methyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 491402
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(Cc1cc(OC)ccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cccn(c1=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H24N2O3/c1-4-5-12-21(14-15-8-6-9-16(13-15)24-3)19(23)17-10-7-11-20(2)18(17)22/h6-11,13H,4-5,12,14H2,1-3H3
• InChIKey: VSIAPAKNACJJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(3-methoxyphenyl)methyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-N-[(3-methoxyphenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-butyl-N-(3-methoxybenzyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.358891
• LogD (pH = 7.4): 2.3588915
• Log P: 2.3588915
• 摩尔折射率: 95.5813 cm^3
• 极化性: 36.1456 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.32
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7