N-[2-(1H-indol-3-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 616880
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H24N4O/c1-13(2)18-20-10-11-23(18)14(3)19(24)21-9-8-15-12-22-17-7-5-4-6-16(15)17/h4-7,10-14,22H,8-9H2,1-3H3,(H,21,24)
• InChIKey: YLYVRDOZOJSKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.50074
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0697155
• LogD (pH = 7.4): 2.8877907
• Log P: 3.020416
• 摩尔折射率: 95.3031 cm^3
• 极化性: 37.818367 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.7
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6