[(3,5-dichloropyridin-4-yl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 451918
• 分子式: C11H11Cl2N3O
• 平均质量: 272.13054
• 单一同位素质量: 271.02791735
• SMILES: c1(CN(Cc2nocc2)C)c(Cl)cncc1Cl
• Canonical SMILES: CN(Cc1c(Cl)cncc1Cl)Cc1nocc1
• InChI: InChI=1S/C11H11Cl2N3O/c1-16(6-8-2-3-17-15-8)7-9-10(12)4-14-5-11(9)13/h2-5H,6-7H2,1H3
• InChIKey: CRGPKPKGQMGRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dichloropyridin-4-yl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: [(3,5-dichloropyridin-4-yl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-(3,5-dichloropyridin-4-yl)-N-(isoxazol-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0000765
• LogD (pH = 7.4): 2.0745134
• Log P: 2.0755498
• 摩尔折射率: 67.5858 cm^3
• 极化性: 25.904371 Å^3
• 极化表面积: 42.16 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: 1.92
• LOG S: -1.82
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4