N-[cyclopropyl(pyridin-2-yl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 769962
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(C(C1CC1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C(c1ccccn1)C1CC1
• InChI: InChI=1S/C22H25N3O/c1-13-8-9-14(2)19-18(13)15(3)20(24-19)22(26)25(4)21(16-10-11-16)17-7-5-6-12-23-17/h5-9,12,16,21,24H,10-11H2,1-4H3
• InChIKey: LZOZPUMLCGZNAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(pyridin-2-yl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(pyridin-2-yl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-[cyclopropyl(2-pyridinyl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.191439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3970456
• LogD (pH = 7.4): 4.410892
• Log P: 4.411072
• 摩尔折射率: 104.6382 cm^3
• 极化性: 40.86829 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.37
• LOG S: -2.46
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4