3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide

• ChemBase编号: 855624
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCc1csc3c1CCCC3)cccc2
• InChI: InChI=1S/C20H23N3O2S/c24-12-19-22-16-6-2-3-7-17(16)23(19)10-9-20(25)21-11-14-13-26-18-8-4-1-5-15(14)18/h2-3,6-7,13,24H,1,4-5,8-12H2,(H,21,25)
• InChIKey: PPNZEDFZCOWBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.963028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.960338
• LogD (pH = 7.4): 3.0096653
• Log P: 3.010335
• 摩尔折射率: 102.6497 cm^3
• 极化性: 40.38732 Å^3
• 极化表面积: 67.15 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: 3.39
• LOG S: -4.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6