1-(2-hydroxyethyl)-N-[1-(2-propoxyphenyl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 555517
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NC(c1c(OCCC)cccc1)C)c2
• Canonical SMILES: CCCOc1ccccc1C(NC(=O)c1ccc2c(c1)ncn2CCO)C
• InChI: InChI=1S/C21H25N3O3/c1-3-12-27-20-7-5-4-6-17(20)15(2)23-21(26)16-8-9-19-18(13-16)22-14-24(19)10-11-25/h4-9,13-15,25H,3,10-12H2,1-2H3,(H,23,26)
• InChIKey: YMTMGFHXYZVOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[1-(2-propoxyphenyl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[1-(2-propoxyphenyl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-[1-(2-propoxyphenyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.600765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6638982
• LogD (pH = 7.4): 2.7291832
• Log P: 2.7301016
• 摩尔折射率: 104.8998 cm^3
• 极化性: 41.17548 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.51
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8