N-(cyclopropylmethyl)-4-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 478154
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC2CC2)cc1)NCCc1oc(cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCc1ccc(o1)C)NCC1CC1
• InChI: InChI=1S/C18H22N2O4S/c1-13-2-7-16(24-13)10-11-20-25(22,23)17-8-5-15(6-9-17)18(21)19-12-14-3-4-14/h2,5-9,14,20H,3-4,10-12H2,1H3,(H,19,21)
• InChIKey: OZIFMLQJEIOSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-4-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}benzamide
• 别名: N-(cyclopropylmethyl)-4-({[2-(5-methyl-2-furyl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.897863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7020715
• LogD (pH = 7.4): 1.7008666
• Log P: 1.7020872
• 摩尔折射率: 96.0483 cm^3
• 极化性: 37.017708 Å^3
• 极化表面积: 88.41 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: 2
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7