N-{16-methyl-9-oxo-8-oxa-12-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),2,4,6,10,12-hexaen-11-yl}acetamide

• ChemBase编号: 198364
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c12c(=O)oc3c(c1c1c(nc2NC(=O)C)CCC(C1)C)cccc3
• Canonical SMILES: CC1CCc2c(C1)c1c(c(n2)NC(=O)C)c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H18N2O3/c1-10-7-8-14-13(9-10)16-12-5-3-4-6-15(12)24-19(23)17(16)18(21-14)20-11(2)22/h3-6,10H,7-9H2,1-2H3,(H,20,21,22)
• InChIKey: BVMTXCBOKLIHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{16-methyl-9-oxo-8-oxa-12-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2,4,6,10,12-hexaen-11-yl}acetamide
• IUPAC传统名: N-{16-methyl-9-oxo-8-oxa-12-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2,4,6,10,12-hexaen-11-yl}acetamide

登记号

• PubChem SID: 164254274
• PubChem CID: 3243476

理论计算性质

• Acid pKa: 11.548659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.799426
• LogD (pH = 7.4): 3.8029373
• Log P: 3.8030121
• 摩尔折射率: 91.5657 cm^3
• 极化性: 35.41989 Å^3
• 极化表面积: 68.29 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