4-(4-chlorophenyl)-1-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one

• ChemBase编号: 776598
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(nc(no1)CCOC)[C@H]1N(C(=O)CCCc2ccc(Cl)cc2)CCC1
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O3/c1-25-13-11-17-21-19(26-22-17)16-5-3-12-23(16)18(24)6-2-4-14-7-9-15(20)10-8-14/h7-10,16H,2-6,11-13H2,1H3/t16-/m0/s1
• InChIKey: RQZGZWPQAYVKCS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one
• 别名: 5-{(2S)-1-[4-(4-chlorophenyl)butanoyl]-2-pyrrolidinyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4388595
• LogD (pH = 7.4): 3.4388597
• Log P: 3.4388597
• 摩尔折射率: 100.6072 cm^3
• 极化性: 38.294357 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.11
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8