2-(3-acetyl-1H-indol-1-yl)-N-[3-(1H-imidazol-1-yl)propyl]butanamide

• ChemBase编号: 742912
• 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)NCCCn1cncc1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C20H24N4O2/c1-3-18(20(26)22-9-6-11-23-12-10-21-14-23)24-13-17(15(2)25)16-7-4-5-8-19(16)24/h4-5,7-8,10,12-14,18H,3,6,9,11H2,1-2H3,(H,22,26)
• InChIKey: WXSJWOSGNFYRIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.20751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2733853
• LogD (pH = 7.4): 1.7375561
• Log P: 1.8062215
• 摩尔折射率: 101.0713 cm^3
• 极化性: 39.78254 Å^3
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.79
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 8