4-{methyl[2-(oxan-4-yl)ethyl]sulfamoyl}-N-propylbenzamide

• ChemBase编号: 637594
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N(CCC1CCOCC1)C)c1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)S(=O)(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C18H28N2O4S/c1-3-11-19-18(21)16-4-6-17(7-5-16)25(22,23)20(2)12-8-15-9-13-24-14-10-15/h4-7,15H,3,8-14H2,1-2H3,(H,19,21)
• InChIKey: LAVJZKLXDWOZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{methyl[2-(oxan-4-yl)ethyl]sulfamoyl}-N-propylbenzamide
• IUPAC传统名: 4-{methyl[2-(oxan-4-yl)ethyl]sulfamoyl}-N-propylbenzamide
• 别名: 4-({methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}sulfonyl)-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 13.989927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7686771
• LogD (pH = 7.4): 1.7686771
• Log P: 1.7686772
• 摩尔折射率: 99.2285 cm^3
• 极化性: 38.680367 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.71
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7