3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase编号: 195795
• 分子式: C29H27NO6
• 平均质量: 485.52778
• 单一同位素质量: 485.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)CC)Cc1ccccc1
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-3-25(30-29(33)34-18-21-12-8-5-9-13-21)28(32)35-22-14-15-23-19(2)24(27(31)36-26(23)17-22)16-20-10-6-4-7-11-20/h4-15,17,25H,3,16,18H2,1-2H3,(H,30,33)
• InChIKey: DDMWXAQSAJWVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC传统名: 3-benzyl-4-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

登记号

• PubChem SID: 164251705
• PubChem CID: 4420360

理论计算性质

• Acid pKa: 12.864164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.9937057
• LogD (pH = 7.4): 5.993705
• Log P: 5.9937057
• 摩尔折射率: 134.0737 cm^3
• 极化性: 52.2578 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 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