2-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 864673
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1ccc(cc1)OCCn1cncc1
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C22H24N4O2/c23-22(27)21-13-18-3-1-2-4-19(18)15-26(21)14-17-5-7-20(8-6-17)28-12-11-25-10-9-24-16-25/h1-10,16,21H,11-15H2,(H2,23,27)
• InChIKey: ARQBFFBUHZOEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.793264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6216186
• LogD (pH = 7.4): 2.1768777
• Log P: 2.311257
• 摩尔折射率: 108.5787 cm^3
• 极化性: 41.815563 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.18
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7