[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](ethyl){[3-(furan-2-yl)phenyl]methyl}amine

• ChemBase编号: 532682
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c(onc1CN(Cc1cc(c2occc2)ccc1)CC)C1CC1
• Canonical SMILES: CCN(Cc1noc(n1)C1CC1)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H21N3O2/c1-2-22(13-18-20-19(24-21-18)15-8-9-15)12-14-5-3-6-16(11-14)17-7-4-10-23-17/h3-7,10-11,15H,2,8-9,12-13H2,1H3
• InChIKey: DHUVUTQLLJFXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](ethyl){[3-(furan-2-yl)phenyl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](ethyl){[3-(furan-2-yl)phenyl]methyl}amine
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-[3-(2-furyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.238178
• LogD (pH = 7.4): 3.8877506
• Log P: 3.9073758
• 摩尔折射率: 93.4557 cm^3
• 极化性: 36.45224 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.47
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7