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

• ChemBase编号: 589179
• 分子式: C15H12Cl2N4O
• 平均质量: 335.18798
• 单一同位素质量: 334.03881638
• SMILES: n1c(cc(o1)CN(c1ncc(cc1Cl)Cl)C)c1ccncc1
• Canonical SMILES: Clc1cnc(c(c1)Cl)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C15H12Cl2N4O/c1-21(15-13(17)6-11(16)8-19-15)9-12-7-14(20-22-12)10-2-4-18-5-3-10/h2-8H,9H2,1H3
• InChIKey: ONMORQBIXPHAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3,5-dichloro-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridin-2-amine
• 别名: 3,5-dichloro-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4851608
• LogD (pH = 7.4): 3.4905183
• Log P: 3.490587
• 摩尔折射率: 86.7922 cm^3
• 极化性: 33.663143 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.42
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4