2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase编号: 214172
• 分子式: C24H29NO5
• 平均质量: 411.49076
• 单一同位素质量: 411.20457303
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCOC(C)C
• InChI: InChI=1S/C24H29NO5/c1-14(2)28-10-6-9-25-23(26)12-18-15(3)17-11-19-16-7-4-5-8-20(16)29-22(19)13-21(17)30-24(18)27/h11,13-14H,4-10,12H2,1-3H3,(H,25,26)
• InChIKey: RXGDMCUPBCKOKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC传统名: N-(3-isopropoxypropyl)-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

登记号

• PubChem SID: 164270082
• PubChem CID: 4869587

理论计算性质

• Acid pKa: 14.721764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1812034
• LogD (pH = 7.4): 3.1812036
• Log P: 3.1812036
• 摩尔折射率: 114.6041 cm^3
• 极化性: 45.02695 Å^3
• 极化表面积: 77.77 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