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

• ChemBase编号: 637831
• 分子式: C14H16ClN3O4
• 平均质量: 325.74754
• 单一同位素质量: 325.08293369
• SMILES: n1c(noc1C)CN(Cc1c(OCC(=O)O)ccc(c1)Cl)C
• Canonical SMILES: CN(Cc1cc(Cl)ccc1OCC(=O)O)Cc1noc(n1)C
• InChI: InChI=1S/C14H16ClN3O4/c1-9-16-13(17-22-9)7-18(2)6-10-5-11(15)3-4-12(10)21-8-14(19)20/h3-5H,6-8H2,1-2H3,(H,19,20)
• InChIKey: ZHEYJEOHUDSZOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9372902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5495563
• LogD (pH = 7.4): -1.5055503
• Log P: 0.0065204455
• 摩尔折射率: 81.1334 cm^3
• 极化性: 30.711575 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.05
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7