8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase编号: 197549
• 分子式: C29H29NO7
• 平均质量: 503.54306
• 单一同位素质量: 503.19440227
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)C(NC(=O)OCc1ccccc1)CCCC)ccc(c3)OC
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H29NO7/c1-4-5-11-24(30-29(33)35-17-19-9-7-6-8-10-19)28(32)36-25-15-14-22-21-13-12-20(34-3)16-23(21)27(31)37-26(22)18(25)2/h6-10,12-16,24H,4-5,11,17H2,1-3H3,(H,30,33)
• InChIKey: NYYVEFIOGFAQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

登记号

• PubChem SID: 164253459
• PubChem CID: 3754139

理论计算性质

• Acid pKa: 12.980035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.1072435
• LogD (pH = 7.4): 6.1072426
• Log P: 6.1072435
• 摩尔折射率: 136.8355 cm^3
• 极化性: 54.355408 Å^3
• 极化表面积: 100.16 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