16-[(2-methoxyphenyl)amino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase编号: 185882
• 分子式: C24H18N2O3
• 平均质量: 382.41132
• 单一同位素质量: 382.13174245
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)ccc3)C)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Nc1c(=O)n(C)c2c3c1c1ccccc1c(=O)c3ccc2
• InChI: InChI=1S/C24H18N2O3/c1-26-18-12-7-10-16-20(18)21(14-8-3-4-9-15(14)23(16)27)22(24(26)28)25-17-11-5-6-13-19(17)29-2/h3-13,25H,1-2H3
• InChIKey: CXHYWGIDOVVIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16-[(2-methoxyphenyl)amino]-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC传统名: 16-[(2-methoxyphenyl)amino]-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

登记号

• PubChem SID: 164241792
• PubChem CID: 1797998

理论计算性质

• Acid pKa: 11.390412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.41032
• LogD (pH = 7.4): 3.4102783
• Log P: 3.4103205
• 摩尔折射率: 122.8864 cm^3
• 极化性: 42.151157 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 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