3-[(oxolan-3-yl)sulfamoyl]-N-(2-phenylethyl)benzamide

• ChemBase编号: 856094
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCCc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCCc1ccccc1
• InChI: InChI=1S/C19H22N2O4S/c22-19(20-11-9-15-5-2-1-3-6-15)16-7-4-8-18(13-16)26(23,24)21-17-10-12-25-14-17/h1-8,13,17,21H,9-12,14H2,(H,20,22)
• InChIKey: IRYMTCJNXWENQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.866436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.791613
• LogD (pH = 7.4): 1.7903177
• Log P: 1.7916297
• 摩尔折射率: 100.0654 cm^3
• 极化性: 39.05639 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 1.8
• LOG S: -3.47
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6