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

• ChemBase编号: 333628
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: C(=O)(c1cnccc1)NCC(Oc1cc(CN2Cc3c(cc(c(c3)OC)OC)CC2)ccc1)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1cccc(c1)OC(CNC(=O)c1cccnc1)C
• InChI: InChI=1S/C27H31N3O4/c1-19(15-29-27(31)22-7-5-10-28-16-22)34-24-8-4-6-20(12-24)17-30-11-9-21-13-25(32-2)26(33-3)14-23(21)18-30/h4-8,10,12-14,16,19H,9,11,15,17-18H2,1-3H3,(H,29,31)
• InChIKey: PVUNZFDMRILEEA-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)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy}propyl)pyridine-3-carboxamide
• 别名: N-(2-{3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]phenoxy}propyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.811682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1140463
• LogD (pH = 7.4): 2.8184855
• Log P: 3.2809303
• 摩尔折射率: 132.2385 cm^3
• 极化性: 50.767097 Å^3
• 极化表面积: 72.92 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: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.43
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7