6-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole

• ChemBase编号: 507326
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2cc(c(cc2)OC)OC)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C24H26N2O4/c1-28-20-9-6-15(11-22(20)29-2)12-23-25-19-8-7-17(13-21(19)30-23)24(27)26-14-16-4-3-5-18(26)10-16/h6-9,11,13,16,18H,3-5,10,12,14H2,1-2H3/t16-,18+/m1/s1
• InChIKey: MTEKGHCCCQZDED-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole
• IUPAC传统名: 6-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole
• 别名: 6-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-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): 3.5060592
• LogD (pH = 7.4): 3.5060616
• Log P: 3.5060616
• 摩尔折射率: 112.8371 cm^3
• 极化性: 44.481094 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: 3.41
• LOG S: -4.47
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3