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

• ChemBase编号: 639434
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)CCn1c(ncc1)CC)C
• Canonical SMILES: CCc1nccn1CCC(=O)NCCc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C19H23ClN4O/c1-3-18-21-9-11-24(18)10-7-19(25)22-8-6-15-13(2)23-17-5-4-14(20)12-16(15)17/h4-5,9,11-12,23H,3,6-8,10H2,1-2H3,(H,22,25)
• InChIKey: QSAOYKKQSIWFRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.752344
• Log P: 2.9492843
• 摩尔折射率: 100.8886 cm^3
• 极化性: 39.58142 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.151862
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9553292

Provided by Chembridge

• Log P: 2.79
• LOG S: -4.2
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 2