3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[2-(thiophen-2-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 319917
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1C(c2sccc2)CC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCC1c1cccs1)cccc2
• InChI: InChI=1S/C18H19N3O2S/c22-12-17-19-13-4-1-2-5-14(13)20(17)10-8-18(23)21-9-7-15(21)16-6-3-11-24-16/h1-6,11,15,22H,7-10,12H2
• InChIKey: BCXAJSUAPQSKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[2-(thiophen-2-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-1-[2-(thiophen-2-yl)azetidin-1-yl]propan-1-one
• 别名: (1-{3-oxo-3-[2-(2-thienyl)azetidin-1-yl]propyl}-1H-benzimidazol-2-yl)methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子供体: 1
• LogD (pH = 5.5): 1.6799619
• LogD (pH = 7.4): 1.7292888
• Log P: 1.7299587
• 摩尔折射率: 92.4768 cm^3
• 极化性: 36.871746 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• Acid pKa: 13.973814
• 质子受体: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.59
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5