ethyl 7-[(2-phenoxyethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase编号: 434993
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)OCC)CCc2cc1)NCCOc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCOc1ccccc1
• InChI: InChI=1S/C20H24N2O5S/c1-2-26-20(23)22-12-10-16-8-9-19(14-17(16)15-22)28(24,25)21-11-13-27-18-6-4-3-5-7-18/h3-9,14,21H,2,10-13,15H2,1H3
• InChIKey: FMQLJMRZDASOLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.108007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6312714
• LogD (pH = 7.4): 2.6305282
• Log P: 2.631281
• 摩尔折射率: 106.1605 cm^3
• 极化性: 41.800625 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.64
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7