N-[cyclopropyl(pyridin-2-yl)methyl]-N,1,3,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 363339
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N(C(C1CC1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)c2c(n1C)c(C)ccc2)C(c1ccccn1)C1CC1
• InChI: InChI=1S/C22H25N3O/c1-14-8-7-9-17-15(2)20(24(3)19(14)17)22(26)25(4)21(16-11-12-16)18-10-5-6-13-23-18/h5-10,13,16,21H,11-12H2,1-4H3
• InChIKey: MVLBIVJDFRVVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(pyridin-2-yl)methyl]-N,1,3,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(pyridin-2-yl)methyl]-N,1,3,7-tetramethylindole-2-carboxamide
• 别名: N-[cyclopropyl(pyridin-2-yl)methyl]-N,1,3,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1073003
• LogD (pH = 7.4): 4.1211467
• Log P: 4.1213264
• 摩尔折射率: 104.4937 cm^3
• 极化性: 40.865616 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.31
• LOG S: -2.41
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4