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

• ChemBase编号: 363397
• 分子式: C25H23N3O6S
• 平均质量: 493.53162
• 单一同位素质量: 493.13075647
• SMILES: c12c(nc(s1)NC(=O)c1ccc(cc1)OC)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)c1ccc(cc1)OC
• InChI: InChI=1S/C25H23N3O6S/c1-33-17-10-8-15(9-11-17)22(30)28-25-26-18-12-16(13-19(29)21(18)35-25)23(31)27-20(24(32)34-2)14-6-4-3-5-7-14/h3-11,16,20H,12-13H2,1-2H3,(H,27,31)(H,26,28,30)/t16?,20-/m0/s1
• InChIKey: WKUIECKJHWVQAZ-FZCLLLDFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[2-(4-methoxybenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[2-(4-methoxybenzamido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-5-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-[({2-[(4-methoxybenzoyl)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: 10.962951
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7645197
• LogD (pH = 7.4): 2.7644145
• Log P: 2.7645211
• 摩尔折射率: 128.5358 cm^3
• 极化性: 48.96763 Å^3
• 极化表面积: 123.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.86
• LOG S: -5.38
• 极化表面积: 123.69 Å^2
• 可自由旋转的化学键: 6