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

• ChemBase编号: 596271
• 分子式: C16H21N3OS2
• 平均质量: 335.48744
• 单一同位素质量: 335.11260431
• SMILES: c1(scc2c1CCCC2)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C16H21N3OS2/c1-11-14(19-10-18-11)9-21-7-6-17-16(20)15-13-5-3-2-4-12(13)8-22-15/h8,10H,2-7,9H2,1H3,(H,17,20)(H,18,19)
• InChIKey: APJJJYPGHXJGEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.081644
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8239805
• LogD (pH = 7.4): 2.553365
• Log P: 2.6027558
• 摩尔折射率: 93.7707 cm^3
• 极化性: 35.07574 Å^3
• 极化表面积: 57.78 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: 3.27
• LOG S: -4.44
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6