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

• ChemBase编号: 477193
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(c2c(CNC(=O)C3COCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1COCC1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c24-20(18-8-11-25-14-18)22-12-16-6-3-9-21-19(16)23-10-7-15-4-1-2-5-17(15)13-23/h1-6,9,18H,7-8,10-14H2,(H,22,24)
• InChIKey: YEJVZYIPHMTEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.347087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6371865
• LogD (pH = 7.4): 2.2776554
• Log P: 2.299396
• 摩尔折射率: 98.4783 cm^3
• 极化性: 37.09388 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.29
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4