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

• ChemBase编号: 587611
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(CCn1ccc2c1cccc2)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C20H26N4O/c1-15(2)19-21-10-12-24(19)16(3)20(25)22(4)13-14-23-11-9-17-7-5-6-8-18(17)23/h5-12,15-16H,13-14H2,1-4H3
• InChIKey: NDIMCZAVVIGLIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.305668
• LogD (pH = 7.4): 3.123744
• Log P: 3.2563548
• 摩尔折射率: 99.8179 cm^3
• 极化性: 39.66482 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 2.75
• LOG S: -4.02
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6