N-cyclopropyl-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 620854
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N(C1CC1)Cc1cscc1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N(C1CC1)Cc1cscc1)cccc2
• InChI: InChI=1S/C19H21N3O2S/c23-12-18-20-16-3-1-2-4-17(16)21(18)9-7-19(24)22(15-5-6-15)11-14-8-10-25-13-14/h1-4,8,10,13,15,23H,5-7,9,11-12H2
• InChIKey: QBOXEFFKGNLGHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.973814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0648851
• LogD (pH = 7.4): 2.114212
• Log P: 2.114882
• 摩尔折射率: 97.3373 cm^3
• 极化性: 38.710224 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.81
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7