5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 464687
• 分子式: C19H16ClN5O2
• 平均质量: 381.81564
• 单一同位素质量: 381.09925246
• SMILES: n1c(onc1Cc1ccc(Cl)cc1)c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(Cc1nocc1)C
• InChI: InChI=1S/C19H16ClN5O2/c1-25(12-16-8-9-26-23-16)18-7-4-14(11-21-18)19-22-17(24-27-19)10-13-2-5-15(20)6-3-13/h2-9,11H,10,12H2,1H3
• InChIKey: QVBFQNPEZLUHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(4-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(3-isoxazolylmethyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5910387
• LogD (pH = 7.4): 4.669355
• Log P: 4.6704555
• 摩尔折射率: 114.0444 cm^3
• 极化性: 38.46405 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.25
• LOG S: -5.36
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6