2-(pyridin-3-yloxy)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 346200
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(c2c(CNC(=O)COc3cnccc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1cccnc1N1CCc2c(C1)cccc2)COc1cccnc1
• InChI: InChI=1S/C22H22N4O2/c27-21(16-28-20-8-4-10-23-14-20)25-13-18-7-3-11-24-22(18)26-12-9-17-5-1-2-6-19(17)15-26/h1-8,10-11,14H,9,12-13,15-16H2,(H,25,27)
• InChIKey: UYPXUFIRYDELRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yloxy)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yloxy)acetamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.734144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7384146
• LogD (pH = 7.4): 2.4436338
• Log P: 2.4662826
• 摩尔折射率: 108.2878 cm^3
• 极化性: 40.979465 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.99
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6