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

• ChemBase编号: 850816
• 分子式: C23H23ClN2O5
• 平均质量: 442.89212
• 单一同位素质量: 442.12954953
• SMILES: c1(C(=O)N2C(c3c(OC)cccc3)CCC2)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCCC1c1ccccc1OC
• InChI: InChI=1S/C23H23ClN2O5/c1-28-15-9-10-22(18(24)12-15)30-14-16-13-19(25-31-16)23(27)26-11-5-7-20(26)17-6-3-4-8-21(17)29-2/h3-4,6,8-10,12-13,20H,5,7,11,14H2,1-2H3
• InChIKey: PWNTZVCKEVPZLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.67

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9871767
• LogD (pH = 7.4): 3.9871767
• Log P: 3.9871767
• 摩尔折射率: 116.5081 cm^3
• 极化性: 44.47467 Å^3
• 极化表面积: 74.03 Å^2