N-[(2-chloropyridin-3-yl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 377036
• 分子式: C13H14ClN3O2
• 平均质量: 279.72216
• 单一同位素质量: 279.07745438
• SMILES: c1(C(=O)N(Cc2c(nccc2)Cl)C)c(onc1C)C
• Canonical SMILES: Clc1ncccc1CN(C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C13H14ClN3O2/c1-8-11(9(2)19-16-8)13(18)17(3)7-10-5-4-6-15-12(10)14/h4-6H,7H2,1-3H3
• InChIKey: PIAMXUAERNJDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-N,3,5-trimethyl-4-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2977176
• LogD (pH = 7.4): 1.2977375
• Log P: 1.2977377
• 摩尔折射率: 74.4348 cm^3
• 极化性: 27.063803 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.86
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3