4-{[3-(cyclopentyloxy)propyl]sulfamoyl}-N-(propan-2-yl)benzamide

• ChemBase编号: 684669
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(C)C)cc1)NCCCOC1CCCC1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)S(=O)(=O)NCCCOC1CCCC1)C
• InChI: InChI=1S/C18H28N2O4S/c1-14(2)20-18(21)15-8-10-17(11-9-15)25(22,23)19-12-5-13-24-16-6-3-4-7-16/h8-11,14,16,19H,3-7,12-13H2,1-2H3,(H,20,21)
• InChIKey: KMMTXXKMKNLABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(cyclopentyloxy)propyl]sulfamoyl}-N-(propan-2-yl)benzamide
• IUPAC传统名: 4-{[3-(cyclopentyloxy)propyl]sulfamoyl}-N-isopropylbenzamide
• 别名: 4-({[3-(cyclopentyloxy)propyl]amino}sulfonyl)-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 9.897997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0183225
• LogD (pH = 7.4): 2.017118
• Log P: 2.0183382
• 摩尔折射率: 98.5772 cm^3
• 极化性: 38.6805 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8