N-[3-(1H-imidazol-1-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 676999
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCCn1ccnc1
• InChI: InChI=1S/C19H24N4O/c1-13-9-14(2)19-17(10-13)16(15(3)22-19)11-18(24)21-5-4-7-23-8-6-20-12-23/h6,8-10,12,22H,4-5,7,11H2,1-3H3,(H,21,24)
• InChIKey: KOVOXFQUOWKKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.890373
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7869442
• LogD (pH = 7.4): 2.2511148
• Log P: 2.3197803
• 摩尔折射率: 97.209 cm^3
• 极化性: 37.65787 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: 1.94
• LOG S: -3.22
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6