3-{1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 794626
• 分子式: C19H19ClN4O5
• 平均质量: 418.83096
• 单一同位素质量: 418.10439741
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C19H19ClN4O5/c1-11-18(23-29-21-11)16-4-3-7-24(16)19(25)15-9-13(28-22-15)10-27-17-6-5-12(26-2)8-14(17)20/h5-6,8-9,16H,3-4,7,10H2,1-2H3
• InChIKey: ILGOIXBSZGBGMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0987246
• LogD (pH = 7.4): 2.0987246
• Log P: 2.0987246
• 摩尔折射率: 104.5599 cm^3
• 极化性: 38.986954 Å^3
• 极化表面积: 103.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.13
• 极化表面积: 103.72 Å^2
• 可自由旋转的化学键: 5