N-(cyclobutylmethyl)-1-ethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 481444
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C18H26N2O3/c1-2-19-9-8-15(11-17(19)21)18(22)20(12-14-5-3-6-14)13-16-7-4-10-23-16/h8-9,11,14,16H,2-7,10,12-13H2,1H3
• InChIKey: ODYDOTXCAFLYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-1-ethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-1-ethyl-2-oxo-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• 别名: N-(cyclobutylmethyl)-1-ethyl-2-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3165424
• LogD (pH = 7.4): 1.3165443
• Log P: 1.3165443
• 摩尔折射率: 90.1031 cm^3
• 极化性: 34.331398 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: 0.68
• LOG S: -2.1
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6