(1S,9S)-11-{[5-methyl-2-(thiophen-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: 726794
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n12c([C@@H]3CN(Cc4nc(oc4C)c4sccc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1oc(nc1CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1cccs1
• InChI: InChI=1S/C20H21N3O2S/c1-13-16(21-20(25-13)18-5-3-7-26-18)12-22-9-14-8-15(11-22)17-4-2-6-19(24)23(17)10-14/h2-7,14-15H,8-12H2,1H3/t14-,15-/m0/s1
• InChIKey: ABJUXPAWKUZUQY-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[5-methyl-2-(thiophen-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-(thiophen-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-thienyl)-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): -0.45901352
• LogD (pH = 7.4): 1.2795423
• Log P: 1.8525103
• 摩尔折射率: 114.164 cm^3
• 极化性: 39.188854 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: 2.38
• LOG S: -2.62
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3