N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 740478
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1cc2c(c([nH]c2cc1)CC)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C21H28N4O/c1-6-18-14(4)17-11-16(7-8-19(17)24-18)12-23-21(26)15(5)25-10-9-22-20(25)13(2)3/h7-11,13,15,24H,6,12H2,1-5H3,(H,23,26)
• InChIKey: MZPIIJWFFQISKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.508492
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0165596
• LogD (pH = 7.4): 3.8346348
• Log P: 3.96726
• 摩尔折射率: 105.263 cm^3
• 极化性: 41.344772 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: 3.23
• LOG S: -4.53
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6