1,4,6-trimethyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 587469
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N(Cc1cscc1)CC1CCCO1)C
• InChI: InChI=1S/C19H24N2O3S/c1-13-9-14(2)20(3)18(22)17(13)19(23)21(10-15-6-8-25-12-15)11-16-5-4-7-24-16/h6,8-9,12,16H,4-5,7,10-11H2,1-3H3
• InChIKey: FSWDMNJAOWSCQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-2-oxo-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-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): 1.837128
• LogD (pH = 7.4): 1.8371286
• Log P: 1.8371286
• 摩尔折射率: 100.7061 cm^3
• 极化性: 37.788525 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: 2.28
• LOG S: -3.77
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5