7-[(2-phenoxyethyl)sulfamoyl]-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 729489
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NC(C)C)CCc2cc1)NCCOc1ccccc1
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCOc1ccccc1)C
• InChI: InChI=1S/C21H27N3O4S/c1-16(2)23-21(25)24-12-10-17-8-9-20(14-18(17)15-24)29(26,27)22-11-13-28-19-6-4-3-5-7-19/h3-9,14,16,22H,10-13,15H2,1-2H3,(H,23,25)
• InChIKey: HPOQGDMLPQQVFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.108031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3186858
• LogD (pH = 7.4): 2.3179426
• Log P: 2.3186953
• 摩尔折射率: 112.5291 cm^3
• 极化性: 44.07 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.01
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6