ethyl 7-[methyl(1,3-thiazol-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase编号: 356699
• 分子式: C17H21N3O4S2
• 平均质量: 395.49634
• 单一同位素质量: 395.09734817
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)OCC)CCc2cc1
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C17H21N3O4S2/c1-3-24-17(21)20-8-6-13-4-5-15(10-14(13)11-20)26(22,23)19(2)12-16-18-7-9-25-16/h4-5,7,9-10H,3,6,8,11-12H2,1-2H3
• InChIKey: VBFMCZDBBJSTOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-[methyl(1,3-thiazol-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC传统名: ethyl 7-[methyl(1,3-thiazol-2-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 别名: ethyl 7-{[methyl(1,3-thiazol-2-ylmethyl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6671543
• LogD (pH = 7.4): 1.6673374
• Log P: 1.6673398
• 摩尔折射率: 99.653 cm^3
• 极化性: 38.961 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.42
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5