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

• ChemBase编号: 468632
• 分子式: C15H18ClN3O3
• 平均质量: 323.77472
• 单一同位素质量: 323.10366913
• SMILES: n1c(cc(o1)C)CN(Cc1cc(c(OCC(=O)N)cc1)Cl)C
• Canonical SMILES: CN(Cc1noc(c1)C)Cc1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C15H18ClN3O3/c1-10-5-12(18-22-10)8-19(2)7-11-3-4-14(13(16)6-11)21-9-15(17)20/h3-6H,7-9H2,1-2H3,(H2,17,20)
• InChIKey: IAMYEBYYGZQCDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.392442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3343951
• LogD (pH = 7.4): 1.3471149
• Log P: 1.4021084
• 摩尔折射率: 84.4576 cm^3
• 极化性: 32.225048 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: 1.26
• LOG S: -2.64
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7