methyl 4-(5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 856637
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: n1c(noc1CN1C(c2c(OC)cccc2)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC1c1ccccc1OC
• InChI: InChI=1S/C22H23N3O4/c1-27-19-8-4-3-6-17(19)18-7-5-13-25(18)14-20-23-21(24-29-20)15-9-11-16(12-10-15)22(26)28-2/h3-4,6,8-12,18H,5,7,13-14H2,1-2H3
• InChIKey: UFOREDMRUQXYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5608778
• LogD (pH = 7.4): 4.0544376
• Log P: 4.2683525
• 摩尔折射率: 120.2672 cm^3
• 极化性: 42.25093 Å^3
• 极化表面积: 77.69 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: 7
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.16
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5