methyl (2R)-2-{[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}propanoate

• ChemBase编号: 449563
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: n12c(C(=O)N[C@@H](C(=O)OC)C)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1csc2n1cc(n2)c1ccc(cc1)CC)C
• InChI: InChI=1S/C18H19N3O3S/c1-4-12-5-7-13(8-6-12)14-9-21-15(10-25-18(21)20-14)16(22)19-11(2)17(23)24-3/h5-11H,4H2,1-3H3,(H,19,22)/t11-/m1/s1
• InChIKey: IZDXUHLDDOPBLQ-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-{[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}propanoate
• IUPAC传统名: methyl (2R)-2-{[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}propanoate
• 别名: methyl N-{[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-D-alaninate

理论计算性质

JChem

• Acid pKa: 15.053713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9696486
• LogD (pH = 7.4): 2.971255
• Log P: 2.9712756
• 摩尔折射率: 107.119 cm^3
• 极化性: 37.50773 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -6.01
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4