N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 326685
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)CCc1nnc(o1)CCc1ccccc1)(C)C
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1ccccc1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C24H31N3O2/c1-24(2)19-10-9-18(20(24)16-19)14-15-25-21(28)11-13-23-27-26-22(29-23)12-8-17-6-4-3-5-7-17/h3-7,9,19-20H,8,10-16H2,1-2H3,(H,25,28)/t19-,20-/m0/s1
• InChIKey: PPCLZQKMOKQCDI-PMACEKPBSA-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}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.353122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0494483
• LogD (pH = 7.4): 3.0494483
• Log P: 3.0494483
• 摩尔折射率: 115.7908 cm^3
• 极化性: 43.84713 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.47
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9