S-[4-(2,3-dihydro-1H-isoindole-2-carbonyl)phenyl]-3-hydroxypropane-1-sulfonamido

• ChemBase编号: 608185
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)NCCCO)cc2)Cc2c(C1)cccc2
• Canonical SMILES: OCCCNS(=O)(=O)c1ccc(cc1)C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H20N2O4S/c21-11-3-10-19-25(23,24)17-8-6-14(7-9-17)18(22)20-12-15-4-1-2-5-16(15)13-20/h1-2,4-9,19,21H,3,10-13H2
• InChIKey: NSMKRDJDZRBRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-[4-(2,3-dihydro-1H-isoindole-2-carbonyl)phenyl]-3-hydroxypropane-1-sulfonamido
• IUPAC传统名: S-[4-(1,3-dihydroisoindole-2-carbonyl)phenyl]-3-hydroxypropane-1-sulfonamido
• 别名: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-N-(3-hydroxypropyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.888798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9464875
• LogD (pH = 7.4): 0.94525695
• Log P: 0.9465032
• 摩尔折射率: 96.3093 cm^3
• 极化性: 37.142944 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 0.62
• LOG S: -2.36
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5