(1S,9S)-11-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 527604
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n12c([C@@H]3CN(Cc4nc(c5cocc5)oc4C)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1oc(nc1CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccoc1
• InChI: InChI=1S/C20H21N3O3/c1-13-17(21-20(26-13)15-5-6-25-12-15)11-22-8-14-7-16(10-22)18-3-2-4-19(24)23(18)9-14/h2-6,12,14,16H,7-11H2,1H3
• InChIKey: HTBAXBMGXNLAMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2415364
• LogD (pH = 7.4): 0.52143407
• Log P: 1.2156078
• 摩尔折射率: 109.7875 cm^3
• 极化性: 37.391617 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.59
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3