3-(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)-1-phenylurea

• ChemBase编号: 226806
• 分子式: C28H27N3O5
• 平均质量: 485.53108
• 单一同位素质量: 485.19507098
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)Nc2ccccc2)c(cc1)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)Nc1ccccc1)C
• InChI: InChI=1S/C28H27N3O5/c1-17-9-10-19(13-22(17)30-28(33)29-20-7-5-4-6-8-20)25(32)23-15-21-18(11-12-31(23)2)14-24-27(26(21)34-3)36-16-35-24/h4-10,13-15H,11-12,16H2,1-3H3,(H2,29,30,33)
• InChIKey: DJAHNFFKPRSUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(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)-1-phenylurea
• IUPAC传统名: 3-(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)-1-phenylurea

登记号

• PubChem SID: 164282716
• PubChem CID: 71753957

理论计算性质

• Acid pKa: 11.476567
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.709758
• LogD (pH = 7.4): 4.714303
• Log P: 4.7143965
• 摩尔折射率: 141.1469 cm^3
• 极化性: 51.689777 Å^3
• 极化表面积: 89.13 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