[(2-chloropyridin-3-yl)methyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 791569
• 分子式: C14H18ClN3O
• 平均质量: 279.76522
• 单一同位素质量: 279.11383989
• SMILES: n1c(cc(o1)CN(Cc1c(nccc1)Cl)C)C(C)C
• Canonical SMILES: CN(Cc1cccnc1Cl)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C14H18ClN3O/c1-10(2)13-7-12(19-17-13)9-18(3)8-11-5-4-6-16-14(11)15/h4-7,10H,8-9H2,1-3H3
• InChIKey: ATNKABZGOLYRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloropyridin-3-yl)methyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(2-chloropyridin-3-yl)methyl][(3-isopropyl-1,2-oxazol-5-yl)methyl]methylamine
• 别名: 1-(2-chloropyridin-3-yl)-N-[(3-isopropylisoxazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1982894
• LogD (pH = 7.4): 2.8832657
• Log P: 2.905104
• 摩尔折射率: 78.0349 cm^3
• 极化性: 29.435114 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.14
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5