(2-{6-[(2-methoxyethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}-2-oxoethyl)urea

• ChemBase编号: 608175
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CNC(=O)N)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)CNC(=O)N
• InChI: InChI=1S/C15H22N4O5S/c1-24-7-5-18-25(22,23)13-3-2-12-10-19(6-4-11(12)8-13)14(20)9-17-15(16)21/h2-3,8,18H,4-7,9-10H2,1H3,(H3,16,17,21)
• InChIKey: HKBUXPJNXJVNBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.122095
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4746813
• LogD (pH = 7.4): -1.4754009
• Log P: -1.474672
• 摩尔折射率: 91.7598 cm^3
• 极化性: 35.824303 Å^3
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.87
• LOG S: -2.47
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 6