1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 600959
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)CNC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C17H18N2O3/c1-11-7-14-8-12(3-5-15(14)22-11)9-18-17(21)13-4-6-16(20)19(2)10-13/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,21)
• InChIKey: XZDJGTUOUNSAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.167674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1155902
• LogD (pH = 7.4): 1.1155907
• Log P: 1.1155907
• 摩尔折射率: 84.4643 cm^3
• 极化性: 31.661573 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.79
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 3