N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)-3-methylbutanamide

• ChemBase编号: 224249
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(NC(=O)CC(C)C)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)NC(=O)CC(C)C
• InChI: InChI=1S/C25H28N2O5/c1-15(2)11-22(28)26-18-7-5-16(6-8-18)23(29)20-13-19-17(9-10-27(20)3)12-21-25(24(19)30-4)32-14-31-21/h5-8,12-13,15H,9-11,14H2,1-4H3,(H,26,28)
• InChIKey: NHXBJOXHAXYHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)-3-methylbutanamide
• IUPAC传统名: N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)-3-methylbutanamide

登记号

• PubChem SID: 164280159
• PubChem CID: 51052234

理论计算性质

• Acid pKa: 13.576913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7204275
• LogD (pH = 7.4): 3.7253366
• Log P: 3.7253997
• 摩尔折射率: 124.7504 cm^3
• 极化性: 46.576313 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 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