methyl (2S)-2-{[2-(2-methylbenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]formamido}-2-phenylacetate

• ChemBase编号: 692227
• 分子式: C25H23N3O5S
• 平均质量: 477.53222
• 单一同位素质量: 477.13584185
• SMILES: c12c(nc(NC(=O)c3c(C)cccc3)s1)CC(C(=O)N[C@H](C(=O)OC)c1ccccc1)CC2=O
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccccc1C
• InChI: InChI=1S/C25H23N3O5S/c1-14-8-6-7-11-17(14)23(31)28-25-26-18-12-16(13-19(29)21(18)34-25)22(30)27-20(24(32)33-2)15-9-4-3-5-10-15/h3-11,16,20H,12-13H2,1-2H3,(H,27,30)(H,26,28,31)/t16?,20-/m0/s1
• InChIKey: IXHINZHHRFMCQB-FZCLLLDFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[2-(2-methylbenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[2-(2-methylbenzamido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-5-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-[({2-[(2-methylbenzoyl)amino]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl}carbonyl)amino](phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.019656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4356127
• LogD (pH = 7.4): 3.435521
• Log P: 3.4356139
• 摩尔折射率: 127.1138 cm^3
• 极化性: 48.18412 Å^3
• 极化表面积: 114.46 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: 6
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.9
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 6