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

• ChemBase编号: 366405
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)C1ON=C(C1)Cc1cc2c(OCO2)cc1)(C)C
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H28N2O4/c1-23(2)16-5-4-15(18(23)11-16)7-8-24-22(26)21-12-17(25-29-21)9-14-3-6-19-20(10-14)28-13-27-19/h3-4,6,10,16,18,21H,5,7-9,11-13H2,1-2H3,(H,24,26)/t16-,18-,21?/m0/s1
• InChIKey: MUJWVNHMJDCHAO-UDWUOZNQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.741838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3217564
• LogD (pH = 7.4): 3.324403
• Log P: 3.324437
• 摩尔折射率: 108.6674 cm^3
• 极化性: 42.46437 Å^3
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -4.54
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 6