N-(3-methoxypropyl)-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

• ChemBase编号: 214169
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C22H25NO5/c1-13-15-10-17-14-6-3-4-7-18(14)27-20(17)12-19(15)28-22(25)16(13)11-21(24)23-8-5-9-26-2/h10,12H,3-9,11H2,1-2H3,(H,23,24)
• InChIKey: WDVXLPIQEIFJNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-2-{7-methyl-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}acetamide
• IUPAC传统名: N-(3-methoxypropyl)-2-{7-methyl-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}acetamide

登记号

• PubChem SID: 164270079
• PubChem CID: 4869583

理论计算性质

• Acid pKa: 14.677713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4078205
• LogD (pH = 7.4): 2.4078205
• Log P: 2.4078205
• 摩尔折射率: 105.4367 cm^3
• 极化性: 41.34649 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 6
• 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