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

• ChemBase编号: 454847
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1cc2c(s1)CCCC2)C
• InChI: InChI=1S/C20H23N3O2S/c1-23(20(24)18-11-13-5-3-4-6-17(13)26-18)10-9-19-21-15-8-7-14(25-2)12-16(15)22-19/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,21,22)
• InChIKey: QHQLPDFJJKNOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.44
• LOG S: -5.69
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.4752498
• LogD (pH = 7.4): 3.9212196
• Log P: 3.9320524
• 摩尔折射率: 103.2527 cm^3
• 极化性: 40.247654 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.138744
• 质子受体: 3
• 质子供体: 1