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

• ChemBase编号: 789410
• 分子式: C17H22N4O3S2
• 平均质量: 394.51158
• 单一同位素质量: 394.11333258
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)NCC)CCc2cc1
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C17H22N4O3S2/c1-3-18-17(22)21-8-6-13-4-5-15(10-14(13)11-21)26(23,24)20(2)12-16-19-7-9-25-16/h4-5,7,9-10H,3,6,8,11-12H2,1-2H3,(H,18,22)
• InChIKey: GTKRENKTXZDNCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93799365
• LogD (pH = 7.4): 0.9381768
• Log P: 0.93817914
• 摩尔折射率: 101.6028 cm^3
• 极化性: 39.384556 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.38
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4