N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 361406
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: n1c(oc2c1ccc(C(=O)NCCC1=CC[C@@H]3C([C@H]1C3)(C)C)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C22H28N2O3/c1-22(2)16-6-4-14(17(22)13-16)8-10-23-21(25)15-5-7-18-19(12-15)27-20(24-18)9-11-26-3/h4-5,7,12,16-17H,6,8-11,13H2,1-3H3,(H,23,25)/t16-,17-/m0/s1
• InChIKey: LYUHGRBWZXMYDN-IRXDYDNUSA-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}-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.456808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9082632
• LogD (pH = 7.4): 2.908266
• Log P: 2.9082663
• 摩尔折射率: 105.2824 cm^3
• 极化性: 41.35513 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.64
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6