4-[methyl(oxan-2-ylmethyl)sulfamoyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 318481
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N(CC1OCCCC1)C)c1ccc(C(=O)NCC=C)cc1
• Canonical SMILES: C=CCNC(=O)c1ccc(cc1)S(=O)(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C17H24N2O4S/c1-3-11-18-17(20)14-7-9-16(10-8-14)24(21,22)19(2)13-15-6-4-5-12-23-15/h3,7-10,15H,1,4-6,11-13H2,2H3,(H,18,20)
• InChIKey: KEGWGVNGPAJNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[methyl(oxan-2-ylmethyl)sulfamoyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 4-[methyl(oxan-2-ylmethyl)sulfamoyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-4-{[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.995486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6953524
• LogD (pH = 7.4): 1.6953524
• Log P: 1.6953526
• 摩尔折射率: 94.0028 cm^3
• 极化性: 36.59949 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.45
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6