3-methoxy-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 825226
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1ncccc1OC)C
• Canonical SMILES: COc1cccnc1C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H21N3O2/c1-11-8-14(17-15(9-11)12(2)13(3)22-17)10-21-19(23)18-16(24-4)6-5-7-20-18/h5-9,22H,10H2,1-4H3,(H,21,23)
• InChIKey: KKYNYXIKBCWSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 3-methoxy-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridine-2-carboxamide
• 别名: 3-methoxy-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.766354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1076891
• LogD (pH = 7.4): 3.1077075
• Log P: 3.107708
• 摩尔折射率: 94.8986 cm^3
• 极化性: 36.718666 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 3.42
• LOG S: -4.48
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4