2-methoxy-N-[2-(1,2,5-thiadiazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase编号: 385241
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: N1(C(=O)c2nsnc2)Cc2c(CC1)ccc(NC(=O)c1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1nsnc1
• InChI: InChI=1S/C20H18N4O3S/c1-27-18-5-3-2-4-16(18)19(25)22-15-7-6-13-8-9-24(12-14(13)10-15)20(26)17-11-21-28-23-17/h2-7,10-11H,8-9,12H2,1H3,(H,22,25)
• InChIKey: SYMYPLSQEUDEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-(1,2,5-thiadiazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC传统名: 2-methoxy-N-[2-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• 别名: 2-methoxy-N-[2-(1,2,5-thiadiazol-3-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.92

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.27952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7381153
• LogD (pH = 7.4): 2.7381148
• Log P: 2.7381153
• 摩尔折射率: 109.2529 cm^3
• 极化性: 39.675823 Å^3
• 极化表面积: 84.42 Å^2