N-[2-(dimethylamino)ethyl]-N-methyl-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 733791
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)N(CCN(C)C)C)ccc1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)S(=O)(=O)NC1COCC1)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-18(2)8-9-19(3)16(20)13-5-4-6-15(11-13)24(21,22)17-14-7-10-23-12-14/h4-6,11,14,17H,7-10,12H2,1-3H3
• InChIKey: UBWPUNPUERKLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.881073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8332858
• LogD (pH = 7.4): -1.0791054
• Log P: -0.13852802
• 摩尔折射率: 93.6136 cm^3
• 极化性: 36.541 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.69
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6