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

• ChemBase编号: 426646
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: N1(c2c(CNC(=O)c3occc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccco1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O2/c24-20(18-8-4-12-25-18)22-13-16-7-3-10-21-19(16)23-11-9-15-5-1-2-6-17(15)14-23/h1-8,10,12H,9,11,13-14H2,(H,22,24)
• InChIKey: KBAYIBQFQPQFEA-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}furan-2-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}furan-2-carboxamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.951461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4193163
• LogD (pH = 7.4): 3.0597355
• Log P: 3.0814726
• 摩尔折射率: 97.544 cm^3
• 极化性: 36.012806 Å^3
• 极化表面积: 58.37 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: 3.27
• LOG S: -5.21
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4