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)propanamide

• ChemBase编号: 224149
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)C(=O)C1=Cc2c(CCN1C)cc1c(c2OC)OCO1
• InChI: InChI=1S/C23H24N2O5/c1-4-20(26)24-16-7-5-14(6-8-16)21(27)18-12-17-15(9-10-25(18)2)11-19-23(22(17)28-3)30-13-29-19/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,24,26)
• InChIKey: QBBRPUHSSQHMQQ-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)propanamide
• 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)propanamide

登记号

• PubChem SID: 164280059
• PubChem CID: 51052135

理论计算性质

• Acid pKa: 13.600006
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9888394
• LogD (pH = 7.4): 2.9937487
• Log P: 2.993812
• 摩尔折射率: 115.6008 cm^3
• 极化性: 42.900314 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 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