4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]benzamide

• ChemBase编号: 617396
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(Cc2c(C1)cccc2)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H30N2O2/c1-23(2,27)13-12-17-8-10-18(11-9-17)22(26)24-15-21-14-19-6-4-5-7-20(19)16-25(21)3/h4-11,21,27H,12-16H2,1-3H3,(H,24,26)
• InChIKey: TUOPCABNDUIYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.969341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.523501
• LogD (pH = 7.4): 3.1764975
• Log P: 3.5533671
• 摩尔折射率: 110.8735 cm^3
• 极化性: 42.517704 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.92
• LOG S: -4.37
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6