5-(4-chloro-2-methoxyphenoxymethyl)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 559849
• 分子式: C18H21ClN2O5
• 平均质量: 380.82274
• 单一同位素质量: 380.11389946
• SMILES: c1(C(=O)N2CC(CC2)COC)noc(c1)COc1c(cc(cc1)Cl)OC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1noc(c1)COc1ccc(cc1OC)Cl
• InChI: InChI=1S/C18H21ClN2O5/c1-23-10-12-5-6-21(9-12)18(22)15-8-14(26-20-15)11-25-16-4-3-13(19)7-17(16)24-2/h3-4,7-8,12H,5-6,9-11H2,1-2H3
• InChIKey: BRZDPXXYAZKLKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}isoxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9735852
• LogD (pH = 7.4): 1.9735852
• Log P: 1.9735852
• 摩尔折射率: 96.8148 cm^3
• 极化性: 36.78369 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -3.75
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5