N-tert-butyl-6-[(2-methoxyethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 542506
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)NC(C)(C)C)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C17H27N3O4S/c1-17(2,3)19-16(21)20-9-7-13-11-15(6-5-14(13)12-20)25(22,23)18-8-10-24-4/h5-6,11,18H,7-10,12H2,1-4H3,(H,19,21)
• InChIKey: ACBRUPTVQVQQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-6-[(2-methoxyethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-tert-butyl-6-[(2-methoxyethyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-(tert-butyl)-6-{[(2-methoxyethyl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.122107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9082377
• LogD (pH = 7.4): 0.9075181
• Log P: 0.90824693
• 摩尔折射率: 97.6586 cm^3
• 极化性: 38.20158 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.68
• LOG S: -3.33
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5