N-(1,4-dioxan-2-ylmethyl)-3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 681019
• 分子式: C17H24N2O6S
• 平均质量: 384.44726
• 单一同位素质量: 384.1355075
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2OCCOC2)ccc1)NCC1(COC1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1(C)COC1)NCC1COCCO1
• InChI: InChI=1S/C17H24N2O6S/c1-17(11-24-12-17)10-19-26(21,22)15-4-2-3-13(7-15)16(20)18-8-14-9-23-5-6-25-14/h2-4,7,14,19H,5-6,8-12H2,1H3,(H,18,20)
• InChIKey: WZLUBZCVPXILGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.881867
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10599071
• LogD (pH = 7.4): -0.10724089
• Log P: -0.10597459
• 摩尔折射率: 95.0575 cm^3
• 极化性: 37.593853 Å^3
• 极化表面积: 102.96 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: -0.17
• LOG S: -3.17
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 6