[(3S,7S)-5-(5-propyl-1,2-oxazole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase编号: 833768
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)COc2c(C3)cccc2)CO)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@@H]2[C@@](C1)(CO)Cc1c(OC2)cccc1
• InChI: InChI=1S/C20H24N2O4/c1-2-5-16-8-17(21-26-16)19(24)22-10-15-11-25-18-7-4-3-6-14(18)9-20(15,12-22)13-23/h3-4,6-8,15,23H,2,5,9-13H2,1H3/t15-,20-/m0/s1
• InChIKey: OYCPCDQEMANULP-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: [(3S,7S)-5-(5-propyl-1,2-oxazole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• IUPAC传统名: [(3S,7S)-5-(5-propyl-1,2-oxazole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• 别名: [(3aS*,10aS*)-2-[(5-propylisoxazol-3-yl)carbonyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.044776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9654157
• LogD (pH = 7.4): 1.9654157
• Log P: 1.9654157
• 摩尔折射率: 97.6593 cm^3
• 极化性: 36.955246 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.0
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4