N-cyclopropyl-4-[(1,4-dioxan-2-ylmethyl)(methyl)sulfamoyl]benzamide

• ChemBase编号: 574095
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S(=O)(=O)(N(CC1OCCOC1)C)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N(CC1COCCO1)C)NC1CC1
• InChI: InChI=1S/C16H22N2O5S/c1-18(10-14-11-22-8-9-23-14)24(20,21)15-6-2-12(3-7-15)16(19)17-13-4-5-13/h2-3,6-7,13-14H,4-5,8-11H2,1H3,(H,17,19)
• InChIKey: ZPOJAPFVZQLKRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0894375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36080062
• LogD (pH = 7.4): 0.36080065
• Log P: 0.3608007
• 摩尔折射率: 88.9838 cm^3
• 极化性: 35.028328 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.41
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5