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}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 214028
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC1CCCO1
• InChI: InChI=1S/C24H27NO5/c1-14-16(8-9-23(26)25-13-15-5-4-10-28-15)24(27)30-21-12-22-19(11-18(14)21)17-6-2-3-7-20(17)29-22/h11-12,15H,2-10,13H2,1H3,(H,25,26)
• InChIKey: NPHXXCOAVCZYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 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}-N-(oxolan-2-ylmethyl)propanamide

登记号

• PubChem SID: 164269938
• PubChem CID: 4869327

理论计算性质

• Acid pKa: 15.039532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2579932
• LogD (pH = 7.4): 3.257994
• Log P: 3.257994
• 摩尔折射率: 112.3835 cm^3
• 极化性: 44.300488 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 5
• 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