methyl 2-{1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}acetate

• ChemBase编号: 483266
• 分子式: C16H17ClN2O6
• 平均质量: 368.76898
• 单一同位素质量: 368.07751395
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)c1noc(c1)COc1ccc(cc1Cl)OC)C
• InChI: InChI=1S/C16H17ClN2O6/c1-19(8-15(20)23-3)16(21)13-7-11(25-18-13)9-24-14-5-4-10(22-2)6-12(14)17/h4-7H,8-9H2,1-3H3
• InChIKey: LBDPWYWNINYRAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}acetate
• IUPAC传统名: methyl 2-{1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}acetate
• 别名: methyl N-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-N-methylglycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5786877
• LogD (pH = 7.4): 1.5786877
• Log P: 1.5786877
• 摩尔折射率: 89.0748 cm^3
• 极化性: 34.012287 Å^3
• 极化表面积: 91.1 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: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.08
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 6