(1S,9S)-11-{[2-(4-ethoxyphenyl)-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: 388785
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n12c([C@@H]3CN(Cc4nc(oc4C)c4ccc(cc4)OCC)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: CCOc1ccc(cc1)c1oc(c(n1)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C24H27N3O3/c1-3-29-20-9-7-18(8-10-20)24-25-21(16(2)30-24)15-26-12-17-11-19(14-26)22-5-4-6-23(28)27(22)13-17/h4-10,17,19H,3,11-15H2,1-2H3
• InChIKey: OSXRVAVYAKYVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[2-(4-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2956366
• LogD (pH = 7.4): 1.4768884
• Log P: 2.274499
• 摩尔折射率: 128.4859 cm^3
• 极化性: 44.866207 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.14
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3