4-(3-hydroxy-3-methylbutyl)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide

• ChemBase编号: 753519
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H26N2O2/c1-23(2,27)13-11-17-7-9-18(10-8-17)22(26)25(3)16-20-6-4-5-19-15-24-14-12-21(19)20/h4-10,12,14-15,27H,11,13,16H2,1-3H3
• InChIKey: HMWRJESKKGSDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-(5-isoquinolinylmethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.320989
• LogD (pH = 7.4): 3.4289286
• Log P: 3.4305475
• 摩尔折射率: 109.0646 cm^3
• 极化性: 42.833214 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.82
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6