N-butyl-1-ethyl-N-(furan-2-ylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 763127
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1c(C)cc(n(c1=O)CC)C)Cc1ccco1
• InChI: InChI=1S/C19H26N2O3/c1-5-7-10-20(13-16-9-8-11-24-16)18(22)17-14(3)12-15(4)21(6-2)19(17)23/h8-9,11-12H,5-7,10,13H2,1-4H3
• InChIKey: HMHYUBFDJORMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-ethyl-N-(furan-2-ylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-1-ethyl-N-(furan-2-ylmethyl)-4,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-butyl-1-ethyl-N-(2-furylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3790507
• LogD (pH = 7.4): 2.3790512
• Log P: 2.3790512
• 摩尔折射率: 96.3587 cm^3
• 极化性: 36.020847 Å^3
• 极化表面积: 53.76 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: 2.99
• LOG S: -4.16
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 7