1-methyl-2-oxo-N-(oxolan-2-ylmethyl)-6-(propan-2-yl)-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 625045
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C20H26N2O3S/c1-14(2)18-7-6-17(19(23)21(18)3)20(24)22(11-15-8-10-26-13-15)12-16-5-4-9-25-16/h6-8,10,13-14,16H,4-5,9,11-12H2,1-3H3
• InChIKey: KSVXIFSLMJPAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-(oxolan-2-ylmethyl)-6-(propan-2-yl)-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-1-methyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: 6-isopropyl-1-methyl-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): 2.4812622
• LogD (pH = 7.4): 2.4812627
• Log P: 2.4812627
• 摩尔折射率: 105.4197 cm^3
• 极化性: 39.62513 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: 2.71
• LOG S: -4.24
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6