N-(2-{3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]phenoxy}propyl)cyclohexanecarboxamide

• ChemBase编号: 474691
• 分子式: C28H38N2O4
• 平均质量: 466.61232
• 单一同位素质量: 466.28315771
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)Cc1cc(OC(CNC(=O)C2CCCCC2)C)ccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1cccc(c1)OC(CNC(=O)C1CCCCC1)C
• InChI: InChI=1S/C28H38N2O4/c1-20(17-29-28(31)22-9-5-4-6-10-22)34-25-11-7-8-21(14-25)18-30-13-12-23-15-26(32-2)27(33-3)16-24(23)19-30/h7-8,11,14-16,20,22H,4-6,9-10,12-13,17-19H2,1-3H3,(H,29,31)
• InChIKey: QFVWMJVMBSWVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]phenoxy}propyl)cyclohexanecarboxamide
• IUPAC传统名: N-(2-{3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy}propyl)cyclohexanecarboxamide
• 别名: N-(2-{3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]phenoxy}propyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.671005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5961423
• LogD (pH = 7.4): 4.2955503
• Log P: 4.7579303
• 摩尔折射率: 134.9271 cm^3
• 极化性: 52.609486 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.05
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7