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

• ChemBase编号: 328390
• 分子式: C29H32N4O4
• 平均质量: 500.58878
• 单一同位素质量: 500.24235552
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCC(Oc1cc(CN2Cc3c(cc(c(c3)OC)OC)CC2)ccc1)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1cccc(c1)OC(CNC(=O)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C29H32N4O4/c1-20(16-30-29(34)25-19-33-11-5-4-9-28(33)31-25)37-24-8-6-7-21(13-24)17-32-12-10-22-14-26(35-2)27(36-3)15-23(22)18-32/h4-9,11,13-15,19-20H,10,12,16-18H2,1-3H3,(H,30,34)
• InChIKey: ZJLYSZAIYIGQGX-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)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(2-{3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy}propyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(2-{3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]phenoxy}propyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.644629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5043985
• LogD (pH = 7.4): 3.2083187
• Log P: 3.6707566
• 摩尔折射率: 143.9018 cm^3
• 极化性: 54.631813 Å^3
• 极化表面积: 77.33 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: 7
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.43
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 7