3-(cyclobutylsulfamoyl)-N-methyl-N-(oxan-2-ylmethyl)benzamide

• ChemBase编号: 785785
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(NC1CCC1)c1cc(C(=O)N(CC2OCCCC2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCC1)N(CC1CCCCO1)C
• InChI: InChI=1S/C18H26N2O4S/c1-20(13-16-9-2-3-11-24-16)18(21)14-6-4-10-17(12-14)25(22,23)19-15-7-5-8-15/h4,6,10,12,15-16,19H,2-3,5,7-9,11,13H2,1H3
• InChIKey: DCOWFOXJOSBUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylsulfamoyl)-N-methyl-N-(oxan-2-ylmethyl)benzamide
• IUPAC传统名: 3-(cyclobutylsulfamoyl)-N-methyl-N-(oxan-2-ylmethyl)benzamide
• 别名: 3-[(cyclobutylamino)sulfonyl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.871525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8742195
• LogD (pH = 7.4): 1.8729392
• Log P: 1.874236
• 摩尔折射率: 96.6523 cm^3
• 极化性: 37.960926 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.8
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5