2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]acetamide

• ChemBase编号: 416021
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C20H23N3O2S/c24-12-15(9-14-7-8-26-13-14)10-21-19(25)11-23-18-4-2-1-3-17(18)22-20(23)16-5-6-16/h1-4,7-8,13,15-16,24H,5-6,9-12H2,(H,21,25)
• InChIKey: ITQMPDUXUDKPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]acetamide
• IUPAC传统名: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]acetamide
• 别名: 2-(2-cyclopropyl-1H-benzimidazol-1-yl)-N-[3-hydroxy-2-(3-thienylmethyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.093128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0410137
• LogD (pH = 7.4): 2.478292
• Log P: 2.4887536
• 摩尔折射率: 101.8845 cm^3
• 极化性: 40.47562 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8