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

• ChemBase编号: 197821
• 分子式: C30H29NO6
• 平均质量: 499.55436
• 单一同位素质量: 499.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)CCC)Cc1ccccc1
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H29NO6/c1-3-10-26(31-30(34)35-19-22-13-8-5-9-14-22)29(33)36-23-15-16-24-20(2)25(28(32)37-27(24)18-23)17-21-11-6-4-7-12-21/h4-9,11-16,18,26H,3,10,17,19H2,1-2H3,(H,31,34)
• InChIKey: MTEOPRSQGHOBCT-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}pentanoate
• IUPAC传统名: 3-benzyl-4-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

登记号

• PubChem SID: 164253731
• PubChem CID: 3792528

理论计算性质

• Acid pKa: 12.916878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.438275
• LogD (pH = 7.4): 6.4382734
• Log P: 6.438275
• 摩尔折射率: 138.6747 cm^3
• 极化性: 54.098457 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 11
• 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