N-[(5-methoxy-1H-indol-2-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 702227
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(C(=O)NCc2[nH]c3c(c2)cc(cc3)OC)c[nH]c(=O)cc1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C16H15N3O3/c1-22-13-3-4-14-11(7-13)6-12(19-14)9-18-16(21)10-2-5-15(20)17-8-10/h2-8,19H,9H2,1H3,(H,17,20)(H,18,21)
• InChIKey: SYOAFQXGWGMKEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(5-methoxy-1H-indol-2-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587994
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.4542107
• LogD (pH = 7.4): 0.4539647
• Log P: 0.4542142
• 摩尔折射率: 82.8032 cm^3
• 极化性: 32.13708 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.67
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 4