4-methoxy-N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)benzamide

• ChemBase编号: 227233
• 分子式: C29H28N2O6
• 平均质量: 500.54242
• 单一同位素质量: 500.19473663
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)c2ccc(cc2)OC)c(cc1)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C29H28N2O6/c1-17-5-6-20(13-23(17)30-29(33)18-7-9-21(34-3)10-8-18)26(32)24-15-22-19(11-12-31(24)2)14-25-28(27(22)35-4)37-16-36-25/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,33)
• InChIKey: SBZUWNBCLUYPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)benzamide
• IUPAC传统名: 4-methoxy-N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)benzamide

登记号

• PubChem SID: 164283143
• PubChem CID: 71754364

理论计算性质

• Acid pKa: 11.164925
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.4984775
• LogD (pH = 7.4): 4.50307
• Log P: 4.5032005
• 摩尔折射率: 143.1488 cm^3
• 极化性: 53.062664 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6
• 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