15-methyl-5,18-dioxa-1-azapentacyclo[8.6.1.13,6.06,17.011,16]octadeca-10(17),11,13,15-tetraene

• ChemBase编号: 201973
• 分子式: C16H17NO2
• 平均质量: 255.31168
• 单一同位素质量: 255.12592879
• SMILES: c12n3c4c(c2CCCC21OC(C3)CO2)cccc4C
• Canonical SMILES: Cc1cccc2c1n1CC3COC4(c1c2CCC4)O3
• InChI: InChI=1S/C16H17NO2/c1-10-4-2-5-12-13-6-3-7-16-15(13)17(14(10)12)8-11(19-16)9-18-16/h2,4-5,11H,3,6-9H2,1H3
• InChIKey: YMEAYFHLEVHZNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-5,18-dioxa-1-azapentacyclo[8.6.1.1^3,^6.0^6,^1^7.0^1^1,^1^6]octadeca-10(17),11,13,15-tetraene
• IUPAC传统名: 15-methyl-5,18-dioxa-1-azapentacyclo[8.6.1.1^3,^6.0^6,^1^7.0^1^1,^1^6]octadeca-10(17),11,13,15-tetraene

登记号

• PubChem SID: 164257883
• PubChem CID: 3138841

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5351343
• LogD (pH = 7.4): 3.5351343
• Log P: 3.5351343
• 摩尔折射率: 72.7699 cm^3
• 极化性: 29.223537 Å^3
• 极化表面积: 23.39 Å^2
• 可自由旋转的化学键: 0
• 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