2-(2-chloro-4-fluorophenoxymethyl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 486072
• 分子式: C17H18ClFN2O5
• 平均质量: 384.7866232
• 单一同位素质量: 384.08882759
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C17H18ClFN2O5/c1-21(7-12-8-23-4-5-24-12)17(22)14-9-26-16(20-14)10-25-15-3-2-11(19)6-13(15)18/h2-3,6,9,12H,4-5,7-8,10H2,1H3
• InChIKey: JCJMARHLINCJJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.779986
• LogD (pH = 7.4): 1.779986
• Log P: 1.779986
• 摩尔折射率: 90.4794 cm^3
• 极化性: 34.780045 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.95
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6