N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 602186
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCCSc1nccn1C
• InChI: InChI=1S/C18H22N4OS/c1-14-13-15-5-3-4-6-16(15)22(14)10-7-17(23)19-9-12-24-18-20-8-11-21(18)2/h3-6,8,11,13H,7,9-10,12H2,1-2H3,(H,19,23)
• InChIKey: QOUZVASTGNAWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3-(2-methylindol-1-yl)propanamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.742366
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4090426
• LogD (pH = 7.4): 2.583797
• Log P: 2.5866833
• 摩尔折射率: 99.0697 cm^3
• 极化性: 38.95211 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.54
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 7