5-[(2S)-1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole

• ChemBase编号: 483580
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(no1)C)[C@H]1N(Cc2ccc(cc2)OCCn2cncc2)CCC1
• Canonical SMILES: Cc1noc(n1)[C@@H]1CCCN1Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C19H23N5O2/c1-15-21-19(26-22-15)18-3-2-9-24(18)13-16-4-6-17(7-5-16)25-12-11-23-10-8-20-14-23/h4-8,10,14,18H,2-3,9,11-13H2,1H3/t18-/m0/s1
• InChIKey: BHGDSTSYBXSMSZ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2S)-1-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
• 别名: 5-((2S)-1-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}pyrrolidin-2-yl)-3-methyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19426435
• LogD (pH = 7.4): 2.1161337
• Log P: 2.3280702
• 摩尔折射率: 99.4708 cm^3
• 极化性: 37.491253 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.54
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7