N-(furan-2-ylmethyl)-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: 214042
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCc1occc1
• Canonical SMILES: O=C(NCc1ccco1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C24H23NO5/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/h4-5,10-12H,2-3,6-9,13H2,1H3,(H,25,26)
• InChIKey: ADHDMMNUDCHHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 164269952
• PubChem CID: 4869348

理论计算性质

• Acid pKa: 13.26589
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6241245
• LogD (pH = 7.4): 3.6241243
• Log P: 3.6241248
• 摩尔折射率: 111.1323 cm^3
• 极化性: 43.426674 Å^3
• 极化表面积: 81.68 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