(1S,9S)-11-{[2-(2,4-difluorophenyl)-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: 367440
• 分子式: C22H21F2N3O2
• 平均质量: 397.4178464
• 单一同位素质量: 397.16018337
• SMILES: c1(nc(c(o1)C)CN1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc(c(o1)C)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H21F2N3O2/c1-13-19(25-22(29-13)17-6-5-16(23)8-18(17)24)12-26-9-14-7-15(11-26)20-3-2-4-21(28)27(20)10-14/h2-6,8,14-15H,7,9-12H2,1H3
• InChIKey: LJERTHCJORFTHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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): -0.11269103
• LogD (pH = 7.4): 1.6521729
• Log P: 2.3607662
• 摩尔折射率: 117.7069 cm^3
• 极化性: 39.871876 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: 2.57
• LOG S: -3.74
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3