N-[(5-methylfuran-2-yl)methyl]-3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 767772
• 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)NCc2oc(cc2)C)ccc1)NCC1(COC1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1cccc(c1)S(=O)(=O)NCC1(C)COC1
• InChI: InChI=1S/C18H22N2O5S/c1-13-6-7-15(25-13)9-19-17(21)14-4-3-5-16(8-14)26(22,23)20-10-18(2)11-24-12-18/h3-8,20H,9-12H2,1-2H3,(H,19,21)
• InChIKey: AOWUCOWXJGDCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}benzamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-({[(3-methyloxetan-3-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.881479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0839993
• LogD (pH = 7.4): 1.0827479
• Log P: 1.0840154
• 摩尔折射率: 97.4225 cm^3
• 极化性: 37.743343 Å^3
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.52
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6