N-(furan-2-ylmethyl)-2-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 605897
• 分子式: C19H17N3O3S
• 平均质量: 367.42158
• 单一同位素质量: 367.09906242
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1sccc1)Cc1occc1)cc2)CO
• Canonical SMILES: OCc1nc2c([nH]1)ccc(c2)C(=O)N(Cc1cccs1)Cc1ccco1
• InChI: InChI=1S/C19H17N3O3S/c23-12-18-20-16-6-5-13(9-17(16)21-18)19(24)22(10-14-3-1-7-25-14)11-15-4-2-8-26-15/h1-9,23H,10-12H2,(H,20,21)
• InChIKey: BAVTYZOXDQRUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(2-furylmethyl)-2-(hydroxymethyl)-N-(2-thienylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.93
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.23

JChem

• 摩尔折射率: 98.4892 cm^3
• 极化性: 38.328 Å^3
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.687496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2740915
• LogD (pH = 7.4): 2.2850466
• Log P: 2.2853873