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

• ChemBase编号: 597254
• 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)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H30N2O2/c1-23(2,27)12-11-17-7-6-10-19(13-17)22(26)24-15-21-14-18-8-4-5-9-20(18)16-25(21)3/h4-10,13,21,27H,11-12,14-16H2,1-3H3,(H,24,26)
• InChIKey: CHVUSWCOTLADFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]benzamide
• 别名: 3-(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: 14.874189
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5238165
• LogD (pH = 7.4): 3.1766884
• Log P: 3.5533671
• 摩尔折射率: 110.8735 cm^3
• 极化性: 42.517746 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