(1S,4S)-2-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 727521
• 分子式: C18H19ClN2O4
• 平均质量: 362.80746
• 单一同位素质量: 362.10333478
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)COc1c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H19ClN2O4/c1-23-17-7-12(19)3-5-16(17)24-10-14-8-15(20-25-14)18(22)21-9-11-2-4-13(21)6-11/h3,5,7-8,11,13H,2,4,6,9-10H2,1H3/t11-,13-/m0/s1
• InChIKey: LXUHWZAGUGCCFK-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({5-[(4-chloro-2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7563834
• LogD (pH = 7.4): 2.7563834
• Log P: 2.7563834
• 摩尔折射率: 92.7733 cm^3
• 极化性: 35.33376 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: 2.26
• LOG S: -3.78
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4