2-{2,7-dimethyl-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-(dimethylamino)propyl]acetamide

• ChemBase编号: 214010
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCN(C)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CN(CCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)C
• InChI: InChI=1S/C24H30N2O4/c1-14-17-12-19-16-8-5-6-9-20(16)29-23(19)15(2)22(17)30-24(28)18(14)13-21(27)25-10-7-11-26(3)4/h12H,5-11,13H2,1-4H3,(H,25,27)
• InChIKey: FHAYAUZPTHJOIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,7-dimethyl-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-(dimethylamino)propyl]acetamide
• IUPAC传统名: 2-{2,7-dimethyl-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-(dimethylamino)propyl]acetamide

登记号

• PubChem SID: 164269920
• PubChem CID: 4869309

理论计算性质

• Acid pKa: 14.757911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3369904
• LogD (pH = 7.4): 1.0942085
• Log P: 2.986862
• 摩尔折射率: 117.4535 cm^3
• 极化性: 45.785282 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 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