3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S)-2-phenylcyclohexyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 381341
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(C(=O)N[C@H]2[C@H](c3ccccc3)CCCC2)cc(no1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1onc(c1)Cc1ccc2c(c1)OCO2)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C24H24N2O4/c27-24(25-20-9-5-4-8-19(20)17-6-2-1-3-7-17)23-14-18(26-30-23)12-16-10-11-21-22(13-16)29-15-28-21/h1-3,6-7,10-11,13-14,19-20H,4-5,8-9,12,15H2,(H,25,27)/t19-,20+/m0/s1
• InChIKey: FHMKZKAHUOUZCN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S)-2-phenylcyclohexyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S)-2-phenylcyclohexyl]-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R*,2S*)-2-phenylcyclohexyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.56157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2190986
• LogD (pH = 7.4): 4.219073
• Log P: 4.2190995
• 摩尔折射率: 112.0137 cm^3
• 极化性: 42.89232 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.98
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5