N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 347825
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H27N3O3/c1-25(2)18-7-6-16(21(25)12-18)8-11-27-24(29)22-13-19(31-28-22)15-30-23-5-3-4-17-14-26-10-9-20(17)23/h3-6,9-10,13-14,18,21H,7-8,11-12,15H2,1-2H3,(H,27,29)/t18-,21-/m0/s1
• InChIKey: MIWZGWLUUBPAFE-RXVVDRJESA-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-[(isoquinolin-5-yloxy)methyl]-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-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3427513
• LogD (pH = 7.4): 3.384127
• Log P: 3.3846939
• 摩尔折射率: 119.3404 cm^3
• 极化性: 46.42961 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.71
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7