methyl 4-{[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate

• ChemBase编号: 644151
• 分子式: C18H21ClN2O5
• 平均质量: 380.82274
• 单一同位素质量: 380.11389946
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C18H21ClN2O5/c1-11-7-13(8-12(2)17(11)19)25-10-14-9-15(21-26-14)18(23)20-6-4-5-16(22)24-3/h7-9H,4-6,10H2,1-3H3,(H,20,23)
• InChIKey: WKLIRURBGYDXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate
• IUPAC传统名: methyl 4-{[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate
• 别名: methyl 4-[({5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 12.180345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0651996
• LogD (pH = 7.4): 3.0651932
• Log P: 3.0651996
• 摩尔折射率: 97.2517 cm^3
• 极化性: 36.75103 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.88
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8