N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 378444
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c([nH]c2c1cccc2)CCN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-22(2,27)13-11-16-7-6-8-17(15-16)21(26)25(3)14-12-20-23-18-9-4-5-10-19(18)24-20/h4-10,15,27H,11-14H2,1-3H3,(H,23,24)
• InChIKey: NCGCRKIUMIDVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.8054695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0285528
• LogD (pH = 7.4): 3.2513363
• Log P: 3.2551806
• 摩尔折射率: 107.7082 cm^3
• 极化性: 42.360928 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.38
• LOG S: -3.9
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7