ethyl 1-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperidine-3-carboxylate

• ChemBase编号: 219287
• 分子式: C27H35NO7
• 平均质量: 485.5693
• 单一同位素质量: 485.24135247
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CC(C(=O)OCC)CCC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C27H35NO7/c1-6-33-25(30)17-8-7-13-28(15-17)22(29)10-9-18-16(2)23-21(32-5)14-20-19(24(23)34-26(18)31)11-12-27(3,4)35-20/h14,17H,6-13,15H2,1-5H3
• InChIKey: WNZRAHFWZOCQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperidine-3-carboxylate

登记号

• PubChem SID: 164275197
• PubChem CID: 16409197

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.285594
• LogD (pH = 7.4): 3.2855961
• Log P: 3.2855961
• 摩尔折射率: 130.3103 cm^3
• 极化性: 50.682186 Å^3
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 7
• 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