2-(2-methyl-1H-imidazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

• ChemBase编号: 645972
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C(n1c(ncc1)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)C(n2ccnc2C)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H24N4O/c1-11-8-16(18-17(9-11)12(2)13(3)22-18)10-21-19(24)14(4)23-7-6-20-15(23)5/h6-9,14,22H,10H2,1-5H3,(H,21,24)
• InChIKey: NNDPGWGDVFAAAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• IUPAC传统名: 2-(2-methylimidazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• 别名: 2-(2-methyl-1H-imidazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.472232
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7151102
• LogD (pH = 7.4): 2.50543
• Log P: 2.7146368
• 摩尔折射率: 96.5788 cm^3
• 极化性: 37.57622 Å^3
• 极化表面积: 62.71 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: 2.28
• LOG S: -3.51
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4