[1-(1H-1,3-benzodiazol-2-yl)ethyl][(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]amine

• ChemBase编号: 761819
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: n1c([nH]c2c1cccc2)C(NCc1c(cc(c(c1)OCC)OCCC)Cl)C
• Canonical SMILES: CCCOc1cc(Cl)c(cc1OCC)CNC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H26ClN3O2/c1-4-10-27-20-12-16(22)15(11-19(20)26-5-2)13-23-14(3)21-24-17-8-6-7-9-18(17)25-21/h6-9,11-12,14,23H,4-5,10,13H2,1-3H3,(H,24,25)
• InChIKey: RHKYQGOLSBRNRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-1,3-benzodiazol-2-yl)ethyl][(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]amine
• IUPAC传统名: [1-(1H-1,3-benzodiazol-2-yl)ethyl][(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]amine
• 别名: 1-(1H-benzimidazol-2-yl)-N-(2-chloro-5-ethoxy-4-propoxybenzyl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.412281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3809192
• LogD (pH = 7.4): 4.608807
• Log P: 4.709097
• 摩尔折射率: 108.4024 cm^3
• 极化性: 43.714222 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.43
• LOG S: -4.8
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 9