N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 787655
• 分子式: C18H25N3O3S2
• 平均质量: 395.5394
• 单一同位素质量: 395.13373368
• SMILES: S(=O)(=O)(N(CC(=O)N(Cc1nc(sc1)C(C)C)C)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)N(S(=O)(=O)C)CC(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H25N3O3S2/c1-13(2)18-19-15(12-25-18)10-20(4)17(22)11-21(26(5,23)24)16-8-6-7-14(3)9-16/h6-9,12-13H,10-11H2,1-5H3
• InChIKey: FXCLFEJXSUEGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[(3-methylphenyl)(methylsulfonyl)amino]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.857951
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0326054
• LogD (pH = 7.4): 2.0331924
• Log P: 2.0332
• 摩尔折射率: 103.3202 cm^3
• 极化性: 40.662296 Å^3
• 极化表面积: 70.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.44
• 极化表面积: 70.58 Å^2