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

• ChemBase编号: 786862
• 分子式: C26H30N2O4S
• 平均质量: 466.5924
• 单一同位素质量: 466.19262845
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)Cc1cc(OC(CNC(=O)c2sccc2)C)ccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1cccc(c1)OC(CNC(=O)c1cccs1)C
• InChI: InChI=1S/C26H30N2O4S/c1-18(15-27-26(29)25-8-5-11-33-25)32-22-7-4-6-19(12-22)16-28-10-9-20-13-23(30-2)24(31-3)14-21(20)17-28/h4-8,11-14,18H,9-10,15-17H2,1-3H3,(H,27,29)
• InChIKey: OYRPDHPMMKKGMG-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)thiophene-2-carboxamide
• IUPAC传统名: N-(2-{3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy}propyl)thiophene-2-carboxamide
• 别名: N-(2-{3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]phenoxy}propyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.124287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.249696
• LogD (pH = 7.4): 3.9491038
• Log P: 4.4114842
• 摩尔折射率: 131.2853 cm^3
• 极化性: 50.335144 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: 4.15
• LOG S: -4.97
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7