2-[3-(2-ethyl-1H-imidazol-1-yl)propanamido]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 497493
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)Nc1sc2c(c1C(=O)NC)CCCC2
• InChI: InChI=1S/C18H24N4O2S/c1-3-14-20-9-11-22(14)10-8-15(23)21-18-16(17(24)19-2)12-6-4-5-7-13(12)25-18/h9,11H,3-8,10H2,1-2H3,(H,19,24)(H,21,23)
• InChIKey: SKSORXZVVDCVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-ethyl-1H-imidazol-1-yl)propanamido]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-[3-(2-ethylimidazol-1-yl)propanamido]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-{[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]amino}-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.430538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3128386
• LogD (pH = 7.4): 3.1094737
• Log P: 3.3067982
• 摩尔折射率: 99.6995 cm^3
• 极化性: 36.92783 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.25
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6