N-(pyridin-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)furan-2-carboxamide

• ChemBase编号: 789744
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(oc(C(=O)Nc2cnccc2)cc1)c1c2c(CNCC2)ccc1
• Canonical SMILES: O=C(c1ccc(o1)c1cccc2c1CCNC2)Nc1cccnc1
• InChI: InChI=1S/C19H17N3O2/c23-19(22-14-4-2-9-20-12-14)18-7-6-17(24-18)16-5-1-3-13-11-21-10-8-15(13)16/h1-7,9,12,21H,8,10-11H2,(H,22,23)
• InChIKey: YADWEWAJBUXFCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)furan-2-carboxamide
• IUPAC传统名: N-(pyridin-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)furan-2-carboxamide
• 别名: N-pyridin-3-yl-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.329501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1013325
• LogD (pH = 7.4): 0.13411126
• Log P: 1.9653748
• 摩尔折射率: 93.3968 cm^3
• 极化性: 36.114918 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.67
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 3