ethyl 17-methoxy-7,10-dimethyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,5,8,10,14,16,18-heptaene-5-carboxylate

• ChemBase编号: 128837
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: CCCc1c(c2c(n1C)cc(c1c2CN2CCc3cc(ccc3C2O1)OC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c2c3CN4CCc5c(C4Oc3c(cc2n(c1CCC)C)C)ccc(c5)OC
• InChI: InChI=1S/C27H32N2O4/c1-6-8-21-24(27(30)32-7-2)23-20-15-29-12-11-17-14-18(31-5)9-10-19(17)26(29)33-25(20)16(3)13-22(23)28(21)4/h9-10,13-14,26H,6-8,11-12,15H2,1-5H3
• InChIKey: MTMZSGQXRVRKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 17-methoxy-7,10-dimethyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-3,5,8,10,14,16,18-heptaene-5-carboxylate
• IUPAC传统名: ethyl 17-methoxy-7,10-dimethyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-3,5,8,10,14,16,18-heptaene-5-carboxylate
• 别名: PD-0298029

登记号

• PubChem SID: 162223141
• PubChem CID: 60210050
• Chemspider ID: 26233369
• 维基百科标题: PD-0298029

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.875732
• LogD (pH = 7.4): 5.8807473
• Log P: 5.8808117
• 摩尔折射率: 130.2909 cm^3
• 极化性: 50.910934 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false