2-(4,5-dichloro-1H-imidazol-1-yl)-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)acetamide

• ChemBase编号: 226908
• 分子式: C26H24Cl2N4O5
• 平均质量: 543.39856
• 单一同位素质量: 542.11237525
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)Nc1cc(C(=O)C2=Cc3c(c4c(cc3CCN2C)OCO4)OC)ccc1C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)Cn1cnc(c1Cl)Cl)C
• InChI: InChI=1S/C26H24Cl2N4O5/c1-14-4-5-16(8-18(14)30-21(33)11-32-12-29-25(27)26(32)28)22(34)19-10-17-15(6-7-31(19)2)9-20-24(23(17)35-3)37-13-36-20/h4-5,8-10,12H,6-7,11,13H2,1-3H3,(H,30,33)
• InChIKey: XPYIWSFPSZDCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dichloro-1H-imidazol-1-yl)-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)acetamide
• IUPAC传统名: 2-(4,5-dichloroimidazol-1-yl)-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)acetamide

登记号

• PubChem SID: 164282818
• PubChem CID: 71754055

理论计算性质

• Acid pKa: 13.154531
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7236261
• LogD (pH = 7.4): 3.7296774
• Log P: 3.7297556
• 摩尔折射率: 144.0375 cm^3
• 极化性: 53.201195 Å^3
• 极化表面积: 94.92 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