1-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraen-11-yl}ethan-1-one

• ChemBase编号: 120074
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)C
• Canonical SMILES: COc1c2C=C(C(=O)C)N(CCc2cc2c1OCO2)C
• InChI: InChI=1S/C15H17NO4/c1-9(17)12-7-11-10(4-5-16(12)2)6-13-15(14(11)18-3)20-8-19-13/h6-7H,4-5,8H2,1-3H3
• InChIKey: OTCQSIWJTHQBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}ethan-1-one
• IUPAC传统名: 1-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}ethanone
• 别名: 1-(10-methoxy-7-methyl-6,7-dihydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]azepin-8-yl)ethanone

登记号

• PubChem SID: 162214427
• PubChem CID: 45490512

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6275382
• LogD (pH = 7.4): 1.6309091
• Log P: 1.6309522
• 摩尔折射率: 75.8449 cm^3
• 极化性: 28.455992 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds