2-(benzylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 714228
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: N1(S(=O)(=O)NCc2ccccc2)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H19N3O3S/c18-17(21)16-10-14-8-4-5-9-15(14)12-20(16)24(22,23)19-11-13-6-2-1-3-7-13/h1-9,16,19H,10-12H2,(H2,18,21)
• InChIKey: BTAUVVGSEPQASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-(benzylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(benzylamino)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.496616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0515522
• LogD (pH = 7.4): 1.0512481
• Log P: 1.051556
• 摩尔折射率: 91.7186 cm^3
• 极化性: 36.4452 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.25
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3