N-[3-(1H-imidazol-1-yl)propyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 656893
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C17H20N4O2/c1-20-15-5-4-14(23-2)10-13(15)11-16(20)17(22)19-6-3-8-21-9-7-18-12-21/h4-5,7,9-12H,3,6,8H2,1-2H3,(H,19,22)
• InChIKey: DCQNGHFOIMDXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.990362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5663805
• LogD (pH = 7.4): 1.0305514
• Log P: 1.0992167
• 摩尔折射率: 89.1629 cm^3
• 极化性: 34.57829 Å^3
• 极化表面积: 61.08 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: 1
• Log P: 0.83
• LOG S: -2.19
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6