2-[4-chloro-2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenoxy]acetamide

• ChemBase编号: 478774
• 分子式: C15H18ClN3O3
• 平均质量: 323.77472
• 单一同位素质量: 323.10366913
• SMILES: c1(CN(C(c2nocc2)C)C)c(OCC(=O)N)ccc(c1)Cl
• Canonical SMILES: CN(C(c1ccon1)C)Cc1cc(Cl)ccc1OCC(=O)N
• InChI: InChI=1S/C15H18ClN3O3/c1-10(13-5-6-22-18-13)19(2)8-11-7-12(16)3-4-14(11)21-9-15(17)20/h3-7,10H,8-9H2,1-2H3,(H2,17,20)
• InChIKey: HRWQPYCUFNZXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[4-chloro-2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenoxy]acetamide
• 别名: 2-(4-chloro-2-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.5264015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0025072
• LogD (pH = 7.4): 1.7454195
• Log P: 1.7713113
• 摩尔折射率: 83.8018 cm^3
• 极化性: 32.273533 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.65
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7