(1S,9S)-11-{[2-(4-chlorophenyl)-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: 534746
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: n12c([C@@H]3CN(Cc4nc(oc4C)c4ccc(cc4)Cl)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(o1)C)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H22ClN3O2/c1-14-19(24-22(28-14)16-5-7-18(23)8-6-16)13-25-10-15-9-17(12-25)20-3-2-4-21(27)26(20)11-15/h2-8,15,17H,9-13H2,1H3
• InChIKey: SNJFRKIFCKXFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[2-(4-chlorophenyl)-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-(4-chlorophenyl)-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,9R)-11-{[2-(4-chlorophenyl)-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): 0.11109287
• LogD (pH = 7.4): 1.8835309
• Log P: 2.679407
• 摩尔折射率: 122.0789 cm^3
• 极化性: 42.37742 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.46
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3