N-methyl-3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-(2-methylpropyl)benzamide

• ChemBase编号: 757232
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC(C)C)C)ccc1)NCC1(COC1)C
• Canonical SMILES: CC(CN(C(=O)c1cccc(c1)S(=O)(=O)NCC1(C)COC1)C)C
• InChI: InChI=1S/C17H26N2O4S/c1-13(2)9-19(4)16(20)14-6-5-7-15(8-14)24(21,22)18-10-17(3)11-23-12-17/h5-8,13,18H,9-12H2,1-4H3
• InChIKey: KTIKSKFWEYXKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-(2-methylpropyl)benzamide
• IUPAC传统名: N-methyl-3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-(2-methylpropyl)benzamide
• 别名: N-isobutyl-N-methyl-3-({[(3-methyloxetan-3-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.879722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5676974
• LogD (pH = 7.4): 1.5664409
• Log P: 1.5677135
• 摩尔折射率: 93.9102 cm^3
• 极化性: 36.84515 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.72
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6