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

• ChemBase编号: 517263
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)N(C)C)CCc2cc1)NCCOc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCOc1ccccc1)N(C)C
• InChI: InChI=1S/C20H25N3O4S/c1-22(2)20(24)23-12-10-16-8-9-19(14-17(16)15-23)28(25,26)21-11-13-27-18-6-4-3-5-7-18/h3-9,14,21H,10-13,15H2,1-2H3
• InChIKey: KXNOFWOVIANIMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.108049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.768979
• LogD (pH = 7.4): 1.7682357
• Log P: 1.7689885
• 摩尔折射率: 108.2584 cm^3
• 极化性: 42.233097 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.75
• LOG S: -4.49
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5