(2S)-2-[(3-phenyl-2,1-benzoxazol-5-yl)formamido]-N-(3,4,5-trimethoxyphenyl)propanamide

• ChemBase编号: 220181
• 分子式: C26H25N3O6
• 平均质量: 475.4932
• 单一同位素质量: 475.17433554
• SMILES: c12c(onc2ccc(c1)C(=O)N[C@H](C(=O)Nc1cc(c(c(c1)OC)OC)OC)C)c1ccccc1
• Canonical SMILES: COc1cc(NC(=O)[C@@H](NC(=O)c2ccc3c(c2)c(on3)c2ccccc2)C)cc(c1OC)OC
• InChI: InChI=1S/C26H25N3O6/c1-15(25(30)28-18-13-21(32-2)24(34-4)22(14-18)33-3)27-26(31)17-10-11-20-19(12-17)23(35-29-20)16-8-6-5-7-9-16/h5-15H,1-4H3,(H,27,31)(H,28,30)/t15-/m0/s1
• InChIKey: JZSSQKATONQTIK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(3-phenyl-2,1-benzoxazol-5-yl)formamido]-N-(3,4,5-trimethoxyphenyl)propanamide
• IUPAC传统名: (2S)-2-[(3-phenyl-2,1-benzoxazol-5-yl)formamido]-N-(3,4,5-trimethoxyphenyl)propanamide

登记号

• PubChem SID: 164276091
• PubChem CID: 17572015

理论计算性质

• Acid pKa: 13.102974
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.362696
• LogD (pH = 7.4): 3.362696
• Log P: 3.362697
• 摩尔折射率: 130.8124 cm^3
• 极化性: 51.490578 Å^3
• 极化表面积: 111.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds