2-(2-chloro-4-{[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}phenoxy)acetamide

• ChemBase编号: 778168
• 分子式: C16H21ClN4O3
• 平均质量: 352.81594
• 单一同位素质量: 352.13021823
• SMILES: n1c(noc1C(C)C)CN(Cc1cc(c(OCC(=O)N)cc1)Cl)C
• Canonical SMILES: CN(Cc1noc(n1)C(C)C)Cc1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C16H21ClN4O3/c1-10(2)16-19-15(20-24-16)8-21(3)7-11-4-5-13(12(17)6-11)23-9-14(18)22/h4-6,10H,7-9H2,1-3H3,(H2,18,22)
• InChIKey: JDPUJPWDNHLGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-[2-chloro-4-({[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)phenoxy]acetamide
• 别名: 2-(2-chloro-4-{[[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.39244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1338663
• LogD (pH = 7.4): 2.4108756
• Log P: 2.415846
• 摩尔折射率: 92.157 cm^3
• 极化性: 35.049084 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.32
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8