5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(oxan-4-yl)pyridin-2-amine

• ChemBase编号: 572806
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: n1c(noc1c1cnc(N(C2CCOCC2)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)c1ccc(nc1)N(C1CCOCC1)C
• InChI: InChI=1S/C19H19ClN4O2/c1-24(16-7-9-25-10-8-16)17-6-5-14(12-21-17)19-22-18(23-26-19)13-3-2-4-15(20)11-13/h2-6,11-12,16H,7-10H2,1H3
• InChIKey: RSGXORAWSJUKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(oxan-4-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(oxan-4-yl)pyridin-2-amine
• 别名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.189933
• LogD (pH = 7.4): 4.272581
• Log P: 4.273749
• 摩尔折射率: 123.0523 cm^3
• 极化性: 39.11743 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.12
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4