2-({3-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 729348
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: n1c(scc1CN(C(=O)c1cc(NCC(=O)O)ccc1)C)C(C)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C17H21N3O3S/c1-11(2)16-19-14(10-24-16)9-20(3)17(23)12-5-4-6-13(7-12)18-8-15(21)22/h4-7,10-11,18H,8-9H2,1-3H3,(H,21,22)
• InChIKey: UFUZGBQOESLJHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: [(3-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.0677042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32678497
• LogD (pH = 7.4): -1.1923234
• Log P: 1.283105
• 摩尔折射率: 94.1491 cm^3
• 极化性: 35.043255 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.51
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7