3-{[2-(furan-2-yl)ethyl]sulfamoyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 634171
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2OCCC2)ccc1)NCCc1occc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccco1)NCC1CCCO1
• InChI: InChI=1S/C18H22N2O5S/c21-18(19-13-16-6-3-11-25-16)14-4-1-7-17(12-14)26(22,23)20-9-8-15-5-2-10-24-15/h1-2,4-5,7,10,12,16,20H,3,6,8-9,11,13H2,(H,19,21)
• InChIKey: CGUJNENDEXXJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(furan-2-yl)ethyl]sulfamoyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-{[2-(furan-2-yl)ethyl]sulfamoyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-({[2-(2-furyl)ethyl]amino}sulfonyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.882852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1405214
• LogD (pH = 7.4): 1.1392741
• Log P: 1.1405375
• 摩尔折射率: 97.2113 cm^3
• 极化性: 37.817654 Å^3
• 极化表面积: 97.64 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: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.13
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 7