[(3,5-dichloropyridin-4-yl)methyl](methyl){2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}amine

• ChemBase编号: 384261
• 分子式: C14H18Cl2N4O
• 平均质量: 329.22492
• 单一同位素质量: 328.08576658
• SMILES: n1c(onc1CCN(Cc1c(Cl)cncc1Cl)C)C(C)C
• Canonical SMILES: CN(Cc1c(Cl)cncc1Cl)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C14H18Cl2N4O/c1-9(2)14-18-13(19-21-14)4-5-20(3)8-10-11(15)6-17-7-12(10)16/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: NTIDRORTLMTWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dichloropyridin-4-yl)methyl](methyl){2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}amine
• IUPAC传统名: [(3,5-dichloropyridin-4-yl)methyl][2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]methylamine
• 别名: N-[(3,5-dichloropyridin-4-yl)methyl]-2-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5522852
• LogD (pH = 7.4): 3.368912
• Log P: 3.400865
• 摩尔折射率: 85.1343 cm^3
• 极化性: 32.238037 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.17
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6