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

• ChemBase编号: 411152
• 分子式: C20H17ClN4O2S
• 平均质量: 412.89258
• 单一同位素质量: 412.07607448
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)c2c(Cl)cccc2)c3)c(nns1)C
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccc2c(c1)CN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C20H17ClN4O2S/c1-12-18(28-24-23-12)20(27)25-9-8-13-6-7-15(10-14(13)11-25)22-19(26)16-4-2-3-5-17(16)21/h2-7,10H,8-9,11H2,1H3,(H,22,26)
• InChIKey: WYAGYYCRXWUNFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.12
• LOG S: -5.64
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 111.8639 cm^3
• 极化性: 40.804733 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.197892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5840764
• LogD (pH = 7.4): 3.584076
• Log P: 3.5840766