2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)benzamide

• ChemBase编号: 214109
• 分子式: C26H24N2O5
• 平均质量: 444.47916
• 单一同位素质量: 444.16852188
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1c(C(=O)N)cccc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C26H24N2O5/c1-13-17-11-19-15-7-4-6-10-21(15)32-24(19)14(2)23(17)33-26(31)18(13)12-22(29)28-20-9-5-3-8-16(20)25(27)30/h3,5,8-9,11H,4,6-7,10,12H2,1-2H3,(H2,27,30)(H,28,29)
• InChIKey: WKJZEFFECUEQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)benzamide
• IUPAC传统名: 2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)benzamide

登记号

• PubChem SID: 164270019
• PubChem CID: 4869468

理论计算性质

• Acid pKa: 10.908909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4264646
• LogD (pH = 7.4): 4.4263325
• Log P: 4.4264665
• 摩尔折射率: 125.2058 cm^3
• 极化性: 47.469685 Å^3
• 极化表面积: 111.63 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