11-amino-6-methoxy-16-methyl-8-oxa-12-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),2,4,6,10,12-hexaen-9-one

• ChemBase编号: 196648
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c12c(c3c(nc2N)CCC(C3)C)c2c(oc1=O)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1oc(=O)c1c2c2CC(C)CCc2nc1N
• InChI: InChI=1S/C18H18N2O3/c1-9-6-7-12-11(8-9)14-10-4-3-5-13(22-2)16(10)23-18(21)15(14)17(19)20-12/h3-5,9H,6-8H2,1-2H3,(H2,19,20)
• InChIKey: UIZDRDNLLBBVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-amino-6-methoxy-16-methyl-8-oxa-12-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2,4,6,10,12-hexaen-9-one
• IUPAC传统名: 11-amino-6-methoxy-16-methyl-8-oxa-12-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2,4,6,10,12-hexaen-9-one

登记号

• PubChem SID: 164252558
• PubChem CID: 2945522

理论计算性质

• Acid pKa: 19.35843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9991465
• LogD (pH = 7.4): 3.563199
• Log P: 3.5787046
• 摩尔折射率: 87.8663 cm^3
• 极化性: 34.195435 Å^3
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 1
• 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