2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 744676
• 分子式: C15H14ClFN2O3
• 平均质量: 324.7346632
• 单一同位素质量: 324.06769822
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(CC=C)C
• Canonical SMILES: C=CCN(C(=O)c1coc(n1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C15H14ClFN2O3/c1-3-6-19(2)15(20)12-8-22-14(18-12)9-21-13-5-4-10(17)7-11(13)16/h3-5,7-8H,1,6,9H2,2H3
• InChIKey: XAWDYMJMVMKKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: N-allyl-2-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7169447
• LogD (pH = 7.4): 2.7169447
• Log P: 2.7169447
• 摩尔折射率: 79.8539 cm^3
• 极化性: 30.08265 Å^3
• 极化表面积: 55.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.16
• 极化表面积: 55.57 Å^2