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

• ChemBase编号: 456309
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCc1n(cnc1)CC)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCc1cncn1CC
• InChI: InChI=1S/C20H24N4O2/c1-4-18(20(26)22-11-15-10-21-13-23(15)5-2)24-12-17(14(3)25)16-8-6-7-9-19(16)24/h6-10,12-13,18H,4-5,11H2,1-3H3,(H,22,26)
• InChIKey: YJJGTUBHVACJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]butanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.74596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4696994
• LogD (pH = 7.4): 1.9130071
• Log P: 1.9458231
• 摩尔折射率: 101.3556 cm^3
• 极化性: 39.698147 Å^3
• 极化表面积: 68.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.67
• 极化表面积: 68.92 Å^2