4-methyl-2-(methylamino)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 554374
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N(Cc1cscc1)CC1CCCO1)C
• InChI: InChI=1S/C16H21N3O2S2/c1-11-14(23-16(17-2)18-11)15(20)19(8-12-5-7-22-10-12)9-13-4-3-6-21-13/h5,7,10,13H,3-4,6,8-9H2,1-2H3,(H,17,18)
• InChIKey: NSTUFFQQEWKZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(methylamino)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-methyl-2-(methylamino)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: 4-methyl-2-(methylamino)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.834441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2741857
• LogD (pH = 7.4): 2.2743704
• Log P: 2.2743728
• 摩尔折射率: 94.154 cm^3
• 极化性: 35.015133 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6