3-(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)-1-phenylurea

• ChemBase编号: 224141
• 分子式: C27H25N3O5
• 平均质量: 471.5045
• 单一同位素质量: 471.17942092
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C27H25N3O5/c1-30-13-12-18-14-23-26(35-16-34-23)25(33-2)21(18)15-22(30)24(31)17-8-10-20(11-9-17)29-27(32)28-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H2,28,29,32)
• InChIKey: LTPDUASGMACPPN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280051
• PubChem CID: 51052128

理论计算性质

• Acid pKa: 11.283147
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.1961207
• LogD (pH = 7.4): 4.2008595
• Log P: 4.200975
• 摩尔折射率: 136.1057 cm^3
• 极化性: 49.926277 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