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

• ChemBase编号: 439602
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: N1(C(=O)C#Cc2ccccc2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C23H22N2O3/c26-22(11-8-17-5-2-1-3-6-17)25-13-12-18-9-10-20(15-19(18)16-25)24-23(27)21-7-4-14-28-21/h1-3,5-6,9-10,15,21H,4,7,12-14,16H2,(H,24,27)
• InChIKey: GOTZORPZLFRHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylprop-2-ynoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-[2-(3-phenyl-2-propynoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.801246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2383175
• LogD (pH = 7.4): 3.2383158
• Log P: 3.2383175
• 摩尔折射率: 106.5888 cm^3
• 极化性: 40.703575 Å^3
• 极化表面积: 58.64 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: 2.56
• LOG S: -5.69
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4