N-(1,4-dioxan-2-ylmethyl)-3-[(furan-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 502873
• 分子式: C17H20N2O6S
• 平均质量: 380.4155
• 单一同位素质量: 380.10420737
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2OCCOC2)ccc1)NCc1cocc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cocc1)NCC1COCCO1
• InChI: InChI=1S/C17H20N2O6S/c20-17(18-10-15-12-24-6-7-25-15)14-2-1-3-16(8-14)26(21,22)19-9-13-4-5-23-11-13/h1-5,8,11,15,19H,6-7,9-10,12H2,(H,18,20)
• InChIKey: ZTOZFWMURPJBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-3-[(furan-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-3-[(furan-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-3-{[(3-furylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.869371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53626215
• LogD (pH = 7.4): 0.5349756
• Log P: 0.5362788
• 摩尔折射率: 94.0019 cm^3
• 极化性: 36.724022 Å^3
• 极化表面积: 106.87 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: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.54
• 极化表面积: 106.87 Å^2
• 可自由旋转的化学键: 6