N-[(5-chlorothiophen-2-yl)methyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 821660
• 分子式: C15H14ClN3O2S
• 平均质量: 335.80856
• 单一同位素质量: 335.04952538
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCc1sc(cc1)Cl)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C15H14ClN3O2S/c16-14-4-2-11(22-14)8-17-15(21)10-1-3-13-12(7-10)18-9-19(13)5-6-20/h1-4,7,9,20H,5-6,8H2,(H,17,21)
• InChIKey: GGOOIHBZDSJFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.422933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.208358
• LogD (pH = 7.4): 2.2738676
• Log P: 2.2747896
• 摩尔折射率: 85.5998 cm^3
• 极化性: 33.738056 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.42
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5