3-{[(dimethylcarbamoyl)methyl]sulfamoyl}-N-(oxolan-3-yl)benzamide

• ChemBase编号: 336711
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S(=O)(=O)(NCC(=O)N(C)C)c1cc(C(=O)NC2CCOC2)ccc1
• Canonical SMILES: O=C(N(C)C)CNS(=O)(=O)c1cccc(c1)C(=O)NC1COCC1
• InChI: InChI=1S/C15H21N3O5S/c1-18(2)14(19)9-16-24(21,22)13-5-3-4-11(8-13)15(20)17-12-6-7-23-10-12/h3-5,8,12,16H,6-7,9-10H2,1-2H3,(H,17,20)
• InChIKey: PCHZCBKGOBQBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(dimethylcarbamoyl)methyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 3-[(dimethylcarbamoyl)methylsulfamoyl]-N-(oxolan-3-yl)benzamide
• 别名: 3-({[2-(dimethylamino)-2-oxoethyl]amino}sulfonyl)-N-(tetrahydrofuran-3-yl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.855302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1031289
• LogD (pH = 7.4): -1.1044579
• Log P: -1.1031119
• 摩尔折射率: 88.398 cm^3
• 极化性: 34.463898 Å^3
• 极化表面积: 104.81 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: 2
• Log P: -1.04
• LOG S: -2.21
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5