10-[(3-methoxyphenyl)amino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one

• ChemBase编号: 188899
• 分子式: C21H14N2O3
• 平均质量: 342.34746
• 单一同位素质量: 342.10044232
• SMILES: c12c3c(onc3ccc2Nc2cc(OC)ccc2)c2c(C1=O)cccc2
• Canonical SMILES: COc1cccc(c1)Nc1ccc2c3c1C(=O)c1ccccc1c3on2
• InChI: InChI=1S/C21H14N2O3/c1-25-13-6-4-5-12(11-13)22-16-9-10-17-19-18(16)20(24)14-7-2-3-8-15(14)21(19)26-23-17/h2-11,22H,1H3
• InChIKey: JYCVIMUIGZOVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[(3-methoxyphenyl)amino]-15-oxa-14-azatetracyclo[7.6.1.0^2,^7.0^1^3,^1^6]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one
• IUPAC传统名: 10-[(3-methoxyphenyl)amino]-15-oxa-14-azatetracyclo[7.6.1.0^2,^7.0^1^3,^1^6]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one

登记号

• PubChem SID: 164244809
• PubChem CID: 760149

理论计算性质

• Acid pKa: 17.65889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.348706
• LogD (pH = 7.4): 5.3487067
• Log P: 5.3487067
• 摩尔折射率: 98.0588 cm^3
• 极化性: 39.41037 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds