2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-[3-(dimethylamino)propyl]acetamide

• ChemBase编号: 214513
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCCCN(C)C)OC(CC1)(C)C
• Canonical SMILES: CN(CCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C25H34N2O5/c1-25(2)11-10-18-19(32-25)14-20(30-15-21(28)26-12-7-13-27(3)4)22-16-8-5-6-9-17(16)24(29)31-23(18)22/h14H,5-13,15H2,1-4H3,(H,26,28)
• InChIKey: QZTMMNSQVRBKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-[3-(dimethylamino)propyl]acetamide
• IUPAC传统名: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-[3-(dimethylamino)propyl]acetamide

登记号

• PubChem SID: 164270423
• PubChem CID: 4967749

理论计算性质

• Acid pKa: 14.992778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5805487
• LogD (pH = 7.4): 0.8506504
• Log P: 2.7433035
• 摩尔折射率: 123.1695 cm^3
• 极化性: 47.726273 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 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