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

• ChemBase编号: 397491
• 分子式: C20H24N4O4S
• 平均质量: 416.49396
• 单一同位素质量: 416.15182627
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)CNC(=O)N)CC2)cc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C20H24N4O4S/c1-14(15-5-3-2-4-6-15)23-29(27,28)18-8-7-17-13-24(10-9-16(17)11-18)19(25)12-22-20(21)26/h2-8,11,14,23H,9-10,12-13H2,1H3,(H3,21,22,26)
• InChIKey: OFNWKMULKBKJJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.105318
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7133421
• LogD (pH = 7.4): 0.7125941
• Log P: 0.7133516
• 摩尔折射率: 109.7477 cm^3
• 极化性: 42.779327 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: 1.24
• LOG S: -3.29
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 5