3,4-dimethyl-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-5-sulfamoylbenzamide

• ChemBase编号: 710477
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(CN2CCOCC2)(C)C)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C17H27N3O4S/c1-12-9-14(10-15(13(12)2)25(18,22)23)16(21)19-17(3,4)11-20-5-7-24-8-6-20/h9-10H,5-8,11H2,1-4H3,(H,19,21)(H2,18,22,23)
• InChIKey: IWFCLZXCQKWKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-5-sulfamoylbenzamide
• IUPAC传统名: 3,4-dimethyl-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-(1,1-dimethyl-2-morpholin-4-ylethyl)-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.178141
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08013518
• LogD (pH = 7.4): 1.1180828
• Log P: 1.1777315
• 摩尔折射率: 98.424 cm^3
• 极化性: 38.22727 Å^3
• 极化表面积: 101.73 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.27
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5