N-[(3-methyloxetan-3-yl)methyl]-3-sulfamoylbenzamide

• ChemBase编号: 506449
• 分子式: C12H16N2O4S
• 平均质量: 284.33144
• 单一同位素质量: 284.083078
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2(COC2)C)ccc1)N
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N)NCC1(C)COC1
• InChI: InChI=1S/C12H16N2O4S/c1-12(7-18-8-12)6-14-11(15)9-3-2-4-10(5-9)19(13,16)17/h2-5H,6-8H2,1H3,(H,14,15)(H2,13,16,17)
• InChIKey: QCRIQIUTTFZJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyloxetan-3-yl)methyl]-3-sulfamoylbenzamide
• IUPAC传统名: N-[(3-methyloxetan-3-yl)methyl]-3-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-[(3-methyloxetan-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.936392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12395609
• LogD (pH = 7.4): -0.1250589
• Log P: -0.12394177
• 摩尔折射率: 70.3726 cm^3
• 极化性: 27.691927 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.36
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 4