(2S)-2-[2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)acetamido]-3-methyl-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 221233
• 分子式: C30H35N3O8
• 平均质量: 565.6142
• 单一同位素质量: 565.2424151
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)NCC1OCCC1)C(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)NCC1CCCO1)C(C)C
• InChI: InChI=1S/C30H35N3O8/c1-18(2)29(30(37)32-15-22-5-4-12-39-22)33-26(34)16-31-27(35)17-40-21-10-11-23-24(14-28(36)41-25(23)13-21)19-6-8-20(38-3)9-7-19/h6-11,13-14,18,22,29H,4-5,12,15-17H2,1-3H3,(H,31,35)(H,32,37)(H,33,34)/t22?,29-/m0/s1
• InChIKey: DWLPWAMBAGMZAI-JKDDQTOVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)acetamido]-3-methyl-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: (2S)-2-[2-(2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamido)acetamido]-3-methyl-N-(oxolan-2-ylmethyl)butanamide

登记号

• PubChem SID: 164277143
• PubChem CID: 42648757

理论计算性质

• Acid pKa: 11.732362
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4602143
• LogD (pH = 7.4): 1.4601965
• Log P: 1.4602144
• 摩尔折射率: 158.1824 cm^3
• 极化性: 57.91558 Å^3
• 极化表面积: 141.29 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds