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

• ChemBase编号: 756572
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCC1CN(CC1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C17H23N3O2/c1-19-7-6-12(11-19)10-18-17(21)16-9-13-8-14(22-3)4-5-15(13)20(16)2/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,21)
• InChIKey: WYYJRLRGWSIAQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.986685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0223925
• LogD (pH = 7.4): -0.4681161
• Log P: 1.216725
• 摩尔折射率: 87.9263 cm^3
• 极化性: 34.499725 Å^3
• 极化表面积: 46.5 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: 1
• Log P: 1.16
• LOG S: -2.39
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4