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

• ChemBase编号: 664284
• 分子式: C26H25N3O2
• 平均质量: 411.4956
• 单一同位素质量: 411.19467706
• SMILES: n12c([C@@H]3CN(Cc4nc(oc4C)c4cc5c(cc4)cccc5)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1oc(nc1CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H25N3O2/c1-17-23(27-26(31-17)21-10-9-19-5-2-3-6-20(19)12-21)16-28-13-18-11-22(15-28)24-7-4-8-25(30)29(24)14-18/h2-10,12,18,22H,11,13-16H2,1H3
• InChIKey: UGTLXACZPAHVMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[5-methyl-2-(naphthalen-2-yl)-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-{[5-methyl-2-(naphthalen-2-yl)-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-{[5-methyl-2-(2-naphthyl)-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): 0.49528283
• LogD (pH = 7.4): 2.2677803
• Log P: 3.0648391
• 摩尔折射率: 133.7243 cm^3
• 极化性: 48.060223 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: 3.43
• LOG S: -3.98
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3