N-[2-(oxolane-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase编号: 817896
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)C2OCCC2)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)C1CCCO1
• InChI: InChI=1S/C20H21N3O3/c24-19(17-4-1-2-9-21-17)22-16-7-6-14-8-10-23(13-15(14)12-16)20(25)18-5-3-11-26-18/h1-2,4,6-7,9,12,18H,3,5,8,10-11,13H2,(H,22,24)
• InChIKey: NAXTVROOPOYQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxolane-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(oxolane-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• 别名: N-[2-(tetrahydro-2-furanylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Log P: 1.8851204
• 摩尔折射率: 98.9258 cm^3
• 极化性: 37.2219 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.67499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8851162
• LogD (pH = 7.4): 1.8851181

Provided by Chembridge

• Log P: 1.66
• LOG S: -3.47
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1