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

• ChemBase编号: 426248
• 分子式: C28H31ClN2O4
• 平均质量: 495.00974
• 单一同位素质量: 494.19723516
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)Cc1cc(OC(CNC(=O)c2cc(Cl)ccc2)C)ccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1cccc(c1)OC(CNC(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C28H31ClN2O4/c1-19(16-30-28(32)22-7-5-8-24(29)13-22)35-25-9-4-6-20(12-25)17-31-11-10-21-14-26(33-2)27(34-3)15-23(21)18-31/h4-9,12-15,19H,10-11,16-18H2,1-3H3,(H,30,32)
• InChIKey: GFXJYTCGAUDOCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.538709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9408593
• LogD (pH = 7.4): 4.6402674
• Log P: 5.1026473
• 摩尔折射率: 139.2002 cm^3
• 极化性: 53.529217 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.23
• LOG S: -5.9
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7