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

• ChemBase编号: 405614
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)Cc1cc(OC(CNC(=O)c2ncccc2)C)ccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1cccc(c1)OC(CNC(=O)c1ccccn1)C
• InChI: InChI=1S/C27H31N3O4/c1-19(16-29-27(31)24-9-4-5-11-28-24)34-23-8-6-7-20(13-23)17-30-12-10-21-14-25(32-2)26(33-3)15-22(21)18-30/h4-9,11,13-15,19H,10,12,16-18H2,1-3H3,(H,29,31)
• InChIKey: PMMBISPCEMHONN-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-2-carboxamide
• IUPAC传统名: N-(2-{3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy}propyl)pyridine-2-carboxamide
• 别名: N-(2-{3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]phenoxy}propyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.548754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5049753
• LogD (pH = 7.4): 3.2044003
• Log P: 3.6667805
• 摩尔折射率: 131.8665 cm^3
• 极化性: 50.772045 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: 3.91
• LOG S: -4.66
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7