4-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 539725
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(no1)CCOC)[C@H]1N(C(=O)c2c3c(nc(c2)C)cccc3)CCC1
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1C(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-13-12-15(14-6-3-4-7-16(14)21-13)20(25)24-10-5-8-17(24)19-22-18(23-27-19)9-11-26-2/h3-4,6-7,12,17H,5,8-11H2,1-2H3/t17-/m0/s1
• InChIKey: HKVGMUDWHDCWPF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 4-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-2-methylquinoline
• 别名: 4-({(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}carbonyl)-2-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3089337
• LogD (pH = 7.4): 2.312602
• Log P: 2.312649
• 摩尔折射率: 101.0618 cm^3
• 极化性: 39.021954 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.35
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5