6-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole

• ChemBase编号: 408160
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2cc(c(cc2)OC)OC)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C23H24N2O4/c1-27-19-8-4-14(10-21(19)28-2)11-22-24-18-7-5-16(12-20(18)29-22)23(26)25-13-15-3-6-17(25)9-15/h4-5,7-8,10,12,15,17H,3,6,9,11,13H2,1-2H3/t15-,17-/m0/s1
• InChIKey: ROVAOSOKFZYCCM-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole
• IUPAC传统名: 6-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole
• 别名: 6-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-(3,4-dimethoxybenzyl)-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0614905
• LogD (pH = 7.4): 3.061493
• Log P: 3.061493
• 摩尔折射率: 108.2361 cm^3
• 极化性: 42.639977 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 2.85
• LOG S: -4.5
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3