6-{3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 331023
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)C2ON=C(C2)Cc2ccc(cc2)OC)C2CC(C1)CCC2
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)C(=O)N1CC2CC1CCC2
• InChI: InChI=1S/C19H24N2O3/c1-23-17-7-5-13(6-8-17)9-15-11-18(24-20-15)19(22)21-12-14-3-2-4-16(21)10-14/h5-8,14,16,18H,2-4,9-12H2,1H3
• InChIKey: UHQNRPQMLRDWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: 6-{3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-6-azabicyclo[3.2.1]octane
• 别名: 6-{[3-(4-methoxybenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 15.350567
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6784134
• LogD (pH = 7.4): 2.6851351
• Log P: 2.6852217
• 摩尔折射率: 90.4229 cm^3
• 极化性: 35.389618 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.29
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 3