N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 790007
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NC[C@@H]1[C@@H]2C([C@@H](C2)CC1)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C21H26N2O3/c1-21(2)15-9-8-14(17(21)10-15)11-22-20(24)18-12-26-19(23-18)13-25-16-6-4-3-5-7-16/h3-7,12,14-15,17H,8-11,13H2,1-2H3,(H,22,24)/t14-,15-,17-/m1/s1
• InChIKey: LJEHWVRHZUKTKA-BFYDXBDKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.214211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3823652
• LogD (pH = 7.4): 3.3823595
• Log P: 3.3823652
• 摩尔折射率: 98.236 cm^3
• 极化性: 38.2209 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.81
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6