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

• ChemBase编号: 213930
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCn1cncc1
• InChI: InChI=1S/C25H27N3O4/c1-16-17(7-8-24(29)27-9-4-11-28-12-10-26-15-28)25(30)32-22-14-23-20(13-19(16)22)18-5-2-3-6-21(18)31-23/h10,12-15H,2-9,11H2,1H3,(H,27,29)
• InChIKey: POMGXFJJUDSWMP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269840
• PubChem CID: 4869155

理论计算性质

• Acid pKa: 15.093974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2734544
• LogD (pH = 7.4): 2.7376263
• Log P: 2.8062916
• 摩尔折射率: 120.9347 cm^3
• 极化性: 47.06051 Å^3
• 极化表面积: 86.36 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