N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 417231
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C22H26N2O4/c1-14-3-6-20(21(9-14)26-2)27-13-18-12-19(24-28-18)22(25)23-8-7-17-11-15-4-5-16(17)10-15/h3-6,9,12,15-17H,7-8,10-11,13H2,1-2H3,(H,23,25)/t15-,16+,17-/m1/s1
• InChIKey: NXWLBUYWFVXGGB-IXDOHACOSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1803875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.425231
• LogD (pH = 7.4): 3.4252248
• Log P: 3.4252312
• 摩尔折射率: 107.7944 cm^3
• 极化性: 40.43626 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.92
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7