4-(dimethylamino)-5-methyl-3-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,9,11,13,15-heptaen-8-one

• ChemBase编号: 192742
• 分子式: C19H17NO2
• 平均质量: 291.34378
• 单一同位素质量: 291.12592879
• SMILES: C12=C(OC(C(=C2)C)N(C)C)c2c3c(C1=O)cccc3ccc2
• Canonical SMILES: CN(C1OC2=C(C=C1C)C(=O)c1c3c2cccc3ccc1)C
• InChI: InChI=1S/C19H17NO2/c1-11-10-15-17(21)13-8-4-6-12-7-5-9-14(16(12)13)18(15)22-19(11)20(2)3/h4-10,19H,1-3H3
• InChIKey: IIJYHLHWHGZFRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-5-methyl-3-oxatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),5,9,11,13,15-heptaen-8-one
• IUPAC传统名: 4-(dimethylamino)-5-methyl-3-oxatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),5,9,11,13,15-heptaen-8-one

登记号

• PubChem SID: 164248652
• PubChem CID: 2908173

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5879033
• LogD (pH = 7.4): 3.0052562
• Log P: 3.0142927
• 摩尔折射率: 89.1405 cm^3
• 极化性: 34.868958 Å^3
• 极化表面积: 29.54 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