4-chloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline

• ChemBase编号: 636549
• 分子式: C12H12ClN3O
• 平均质量: 249.69618
• 单一同位素质量: 249.0668897
• SMILES: n1c(noc1CNc1ccc(Cl)cc1)C1CC1
• Canonical SMILES: Clc1ccc(cc1)NCc1onc(n1)C1CC1
• InChI: InChI=1S/C12H12ClN3O/c13-9-3-5-10(6-4-9)14-7-11-15-12(16-17-11)8-1-2-8/h3-6,8,14H,1-2,7H2
• InChIKey: VGVHRHDOVBZXDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
• IUPAC传统名: 4-chloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
• 别名: (4-chlorophenyl)[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 17.343441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0336964
• LogD (pH = 7.4): 3.033859
• Log P: 3.0338612
• 摩尔折射率: 67.6359 cm^3
• 极化性: 24.623297 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.87
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4