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}-N-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase编号: 214574
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCn1cncc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCCCn1cncc1
• InChI: InChI=1S/C25H27N3O4/c1-15-18-12-20-17-6-3-4-7-21(17)31-24(20)16(2)23(18)32-25(30)19(15)13-22(29)27-8-5-10-28-11-9-26-14-28/h9,11-12,14H,3-8,10,13H2,1-2H3,(H,27,29)
• InChIKey: XNMXREKGAUBKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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}-N-[3-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC传统名: 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}-N-[3-(imidazol-1-yl)propyl]acetamide

登记号

• PubChem SID: 164270484
• PubChem CID: 4967855

理论计算性质

• Acid pKa: 14.685209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3423083
• LogD (pH = 7.4): 2.806479
• Log P: 2.8751445
• 摩尔折射率: 121.3749 cm^3
• 极化性: 46.985035 Å^3
• 极化表面积: 86.36 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