N-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-(N-methylmethanesulfonamido)benzamide

• ChemBase编号: 665197
• 分子式: C15H19N3O3S2
• 平均质量: 353.45966
• 单一同位素质量: 353.08678348
• SMILES: S(=O)(=O)(N(c1ccc(C(=O)NCc2nc(c(s2)C)C)cc1)C)C
• Canonical SMILES: O=C(c1ccc(cc1)N(S(=O)(=O)C)C)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H19N3O3S2/c1-10-11(2)22-14(17-10)9-16-15(19)12-5-7-13(8-6-12)18(3)23(4,20)21/h5-8H,9H2,1-4H3,(H,16,19)
• InChIKey: HTVJHEGJGVRECT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-(N-methylmethanesulfonamido)benzamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-(N-methylmethanesulfonamido)benzamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-[methyl(methylsulfonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.933289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8774401
• LogD (pH = 7.4): 0.87803316
• Log P: 0.87804073
• 摩尔折射率: 90.4088 cm^3
• 极化性: 34.95226 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.12
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4