1-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 831863
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCc1c3c(sc1)CCCC3)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H21N3O2S/c23-8-7-22-12-21-16-9-13(5-6-17(16)22)19(24)20-10-14-11-25-18-4-2-1-3-15(14)18/h5-6,9,11-12,23H,1-4,7-8,10H2,(H,20,24)
• InChIKey: KOKZCAGLQDXLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.45

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.507793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8905015
• LogD (pH = 7.4): 2.9560802
• Log P: 2.957003
• 摩尔折射率: 99.2713 cm^3
• 极化性: 38.25528 Å^3
• 极化表面积: 67.15 Å^2