2-(7-methyl-1H-indol-3-yl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase编号: 560324
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: c1(c2c(C(=O)NCC=C)cccn2)c[nH]c2c1cccc2C
• Canonical SMILES: C=CCNC(=O)c1cccnc1c1c[nH]c2c1cccc2C
• InChI: InChI=1S/C18H17N3O/c1-3-9-20-18(22)14-8-5-10-19-17(14)15-11-21-16-12(2)6-4-7-13(15)16/h3-8,10-11,21H,1,9H2,2H3,(H,20,22)
• InChIKey: QDXSVUURDTVFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methyl-1H-indol-3-yl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(7-methyl-1H-indol-3-yl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-2-(7-methyl-1H-indol-3-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.359554
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.205141
• LogD (pH = 7.4): 3.2063828
• Log P: 3.2063987
• 摩尔折射率: 87.9308 cm^3
• 极化性: 35.57013 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.02
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4