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

• ChemBase编号: 346093
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCCc1c(OC)cccc1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C19H21N3O3/c1-25-18-5-3-2-4-14(18)8-9-20-19(24)15-6-7-17-16(12-15)21-13-22(17)10-11-23/h2-7,12-13,23H,8-11H2,1H3,(H,20,24)
• InChIKey: NPCPQJSIHPXEIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5904875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6559044
• LogD (pH = 7.4): 1.7219275
• Log P: 1.7228575
• 摩尔折射率: 95.9634 cm^3
• 极化性: 37.492527 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.03
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7