2-{N-methyl-1-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}-2-(thiophen-2-yl)acetic acid

• ChemBase编号: 742172
• 分子式: C15H18N2O3S2
• 平均质量: 338.44502
• 单一同位素质量: 338.07588445
• SMILES: c1(C(=O)N(C(c2sccc2)C(=O)O)C)sc(nc1C)C(C)C
• Canonical SMILES: OC(=O)C(N(C(=O)c1sc(nc1C)C(C)C)C)c1cccs1
• InChI: InChI=1S/C15H18N2O3S2/c1-8(2)13-16-9(3)12(22-13)14(18)17(4)11(15(19)20)10-6-5-7-21-10/h5-8,11H,1-4H3,(H,19,20)
• InChIKey: RKEFUMJDLDJWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{N-methyl-1-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}-2-(thiophen-2-yl)acetic acid
• IUPAC传统名: [1-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-N-methylformamido](thiophen-2-yl)acetic acid
• 别名: [[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl](methyl)amino](2-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7980285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1761264
• LogD (pH = 7.4): -0.37903616
• Log P: 2.8877215
• 摩尔折射率: 85.4883 cm^3
• 极化性: 32.55832 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.34
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5