7-[(1-phenylethyl)sulfamoyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 781268
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2CN(C(=O)NCCC)CCc2cc1
• Canonical SMILES: CCCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C21H27N3O3S/c1-3-12-22-21(25)24-13-11-18-9-10-20(14-19(18)15-24)28(26,27)23-16(2)17-7-5-4-6-8-17/h4-10,14,16,23H,3,11-13,15H2,1-2H3,(H,22,25)
• InChIKey: OHEJUYIDXHLQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1-phenylethyl)sulfamoyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-[(1-phenylethyl)sulfamoyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-{[(1-phenylethyl)amino]sulfonyl}-N-propyl-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.091318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9216313
• LogD (pH = 7.4): 2.9208589
• Log P: 2.9216413
• 摩尔折射率: 111.1135 cm^3
• 极化性: 43.375195 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.23
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5