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)acetamide

• ChemBase编号: 224228
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H22N2O5/c1-13(25)23-16-6-4-14(5-7-16)20(26)18-11-17-15(8-9-24(18)2)10-19-22(21(17)27-3)29-12-28-19/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,25)
• InChIKey: IBUMGZUMPNGRAT-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)acetamide
• 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)acetamide

登记号

• PubChem SID: 164280138
• PubChem CID: 51052212

理论计算性质

• Acid pKa: 13.742195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2883008
• LogD (pH = 7.4): 2.293213
• Log P: 2.293276
• 摩尔折射率: 110.9739 cm^3
• 极化性: 41.063377 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4
• 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