2-{[3-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase编号: 345743
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H16N4O3S/c20-13(21)8-16-11-3-1-2-10(6-11)14(22)17-7-12-9-19-4-5-23-15(19)18-12/h1-3,6,9,16H,4-5,7-8H2,(H,17,22)(H,20,21)
• InChIKey: BSKZWNVGKOIEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[3-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)phenyl]amino}acetic acid
• 别名: [(3-{[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.2576032
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0070579
• LogD (pH = 7.4): -2.4701543
• Log P: -0.61229366
• 摩尔折射率: 88.7198 cm^3
• 极化性: 32.753193 Å^3
• 极化表面积: 96.25 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: 4
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.15
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6