N-(cyclobutylmethyl)-6-ethyl-1,5-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 863059
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C20H30N2O3/c1-4-18-14(2)11-17(19(23)21(18)3)20(24)22(12-15-7-5-8-15)13-16-9-6-10-25-16/h11,15-16H,4-10,12-13H2,1-3H3
• InChIKey: ZAGPFSJTAYQLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-6-ethyl-1,5-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-6-ethyl-1,5-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-(cyclobutylmethyl)-6-ethyl-1,5-dimethyl-2-oxo-N-(tetrahydrofuran-2-ylmethyl)-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): 2.0798798
• LogD (pH = 7.4): 2.079882
• Log P: 2.079882
• 摩尔折射率: 100.0547 cm^3
• 极化性: 38.008823 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.31
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6