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

• ChemBase编号: 533241
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NCC)CCc2cc1)NCc1sccc1
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C17H21N3O3S2/c1-2-18-17(21)20-8-7-13-5-6-16(10-14(13)12-20)25(22,23)19-11-15-4-3-9-24-15/h3-6,9-10,19H,2,7-8,11-12H2,1H3,(H,18,21)
• InChIKey: DAWHUQJWRNOCID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.098222
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8954155
• LogD (pH = 7.4): 1.8946552
• Log P: 1.8954252
• 摩尔折射率: 99.0606 cm^3
• 极化性: 38.393604 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.04
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4