2-(2-hydroxyacetyl)-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 505657
• 分子式: C19H22N2O5S
• 平均质量: 390.45338
• 单一同位素质量: 390.12494281
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CO)CCc2cc1)NCCOc1ccccc1
• Canonical SMILES: OCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCOc1ccccc1
• InChI: InChI=1S/C19H22N2O5S/c22-14-19(23)21-10-8-15-6-7-18(12-16(15)13-21)27(24,25)20-9-11-26-17-4-2-1-3-5-17/h1-7,12,20,22H,8-11,13-14H2
• InChIKey: MRYHYAWYSLWYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyacetyl)-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-hydroxyacetyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-glycoloyl-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.107974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.83792436
• LogD (pH = 7.4): 0.83718085
• Log P: 0.83793384
• 摩尔折射率: 101.4905 cm^3
• 极化性: 39.895493 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.36
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6