N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 578784
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C24H27N5O3/c1-24(2)17-4-3-16(21(24)11-17)9-10-26-23(30)22-12-20(32-28-22)13-31-19-7-5-18(6-8-19)29-15-25-14-27-29/h3,5-8,12,14-15,17,21H,4,9-11,13H2,1-2H3,(H,26,30)/t17-,21-/m0/s1
• InChIKey: FGCLXEIALJFHSR-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0120904
• LogD (pH = 7.4): 3.0121806
• Log P: 3.0121882
• 摩尔折射率: 122.5829 cm^3
• 极化性: 46.020985 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.52
• LOG S: -6.62
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8