(2-oxo-2-{6-[(thiophen-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethyl)urea

• ChemBase编号: 388252
• 分子式: C17H20N4O4S2
• 平均质量: 408.4951
• 单一同位素质量: 408.09259714
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CNC(=O)N)CC2)cc1)NCc1sccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C17H20N4O4S2/c18-17(23)19-10-16(22)21-6-5-12-8-15(4-3-13(12)11-21)27(24,25)20-9-14-2-1-7-26-14/h1-4,7-8,20H,5-6,9-11H2,(H3,18,19,23)
• InChIKey: XQZVWEFIFVGIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-oxo-2-{6-[(thiophen-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethyl)urea
• IUPAC传统名: 2-oxo-2-{6-[(thiophen-2-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl}ethylurea
• 别名: 2-[N-(aminocarbonyl)glycyl]-N-(2-thienylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.112225
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.20964858
• LogD (pH = 7.4): 0.20891239
• Log P: 0.20965798
• 摩尔折射率: 102.2188 cm^3
• 极化性: 39.672123 Å^3
• 极化表面积: 121.6 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: 4
• 质子供体: 3
• Log P: 0.57
• LOG S: -2.67
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 5