ethyl 2-(N-methyl-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)acetate

• ChemBase编号: 721987
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C20H24N2O5/c1-3-25-19(23)12-22(2)20(24)18-11-17(27-21-18)13-26-16-9-8-14-6-4-5-7-15(14)10-16/h8-11H,3-7,12-13H2,1-2H3
• InChIKey: YZOUPSQPYAMIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(N-methyl-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)acetate
• IUPAC传统名: ethyl 2-(N-methyl-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)acetate
• 别名: ethyl N-methyl-N-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)glycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9413764
• LogD (pH = 7.4): 2.9413764
• Log P: 2.9413764
• 摩尔折射率: 100.0376 cm^3
• 极化性: 37.77617 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.62
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6