N-(2-hydroxy-2-phenylethyl)-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: 214018
• 分子式: C27H27NO5
• 平均质量: 445.50698
• 单一同位素质量: 445.18892297
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC(c1ccccc1)O
• InChI: InChI=1S/C27H27NO5/c1-16-18(11-12-26(30)28-15-22(29)17-7-3-2-4-8-17)27(31)33-24-14-25-21(13-20(16)24)19-9-5-6-10-23(19)32-25/h2-4,7-8,13-14,22,29H,5-6,9-12,15H2,1H3,(H,28,30)
• InChIKey: HGEAVJBUVNBTMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-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-(2-hydroxy-2-phenylethyl)-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: 164269928
• PubChem CID: 4869317

理论计算性质

• Acid pKa: 14.05747
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9335427
• LogD (pH = 7.4): 3.933543
• Log P: 3.9335432
• 摩尔折射率: 124.7039 cm^3
• 极化性: 49.01871 Å^3
• 极化表面积: 88.77 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