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

• ChemBase编号: 452641
• 分子式: C26H22N2O3
• 平均质量: 410.46448
• 单一同位素质量: 410.16304257
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc2CN(C(=O)C#Cc3ccccc3)CCc2cc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)CN(CC2)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C26H22N2O3/c1-31-24-10-6-5-9-23(24)26(30)27-22-13-12-20-15-16-28(18-21(20)17-22)25(29)14-11-19-7-3-2-4-8-19/h2-10,12-13,17H,15-16,18H2,1H3,(H,27,30)
• InChIKey: VXMWBLFILZNDQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4911885
• LogD (pH = 7.4): 4.491188
• Log P: 4.4911885
• 摩尔折射率: 119.9828 cm^3
• 极化性: 45.46685 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.71
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4