N-methyl-N-(oxolan-2-ylmethyl)-4-(propylsulfamoyl)benzamide

• ChemBase编号: 733080
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(CC2OCCC2)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C16H24N2O4S/c1-3-10-17-23(20,21)15-8-6-13(7-9-15)16(19)18(2)12-14-5-4-11-22-14/h6-9,14,17H,3-5,10-12H2,1-2H3
• InChIKey: MAVJPGDLVAGOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxolan-2-ylmethyl)-4-(propylsulfamoyl)benzamide
• IUPAC传统名: N-methyl-N-(oxolan-2-ylmethyl)-4-(propylsulfamoyl)benzamide
• 别名: N-methyl-4-[(propylamino)sulfonyl]-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.3976289
• Log P: 1.3988645
• 摩尔折射率: 89.5117 cm^3
• 极化性: 35.012047 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
• Acid pKa: 9.892554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3988488

Provided by Chembridge

• Log P: 1.96
• LOG S: -3.36
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1