5-(2-chloro-4-fluorophenoxymethyl)-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 401123
• 分子式: C20H22ClFN2O4
• 平均质量: 408.8510832
• 单一同位素质量: 408.12521309
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(NC(=O)c1noc(c1)COc1ccc(cc1Cl)F)C)(CC=C)O
• InChI: InChI=1S/C20H22ClFN2O4/c1-4-8-20(26,9-5-2)13(3)23-19(25)17-11-15(28-24-17)12-27-18-7-6-14(22)10-16(18)21/h4-7,10-11,13,26H,1-2,8-9,12H2,3H3,(H,23,25)
• InChIKey: BRLUHMBELPBVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.264468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7813382
• LogD (pH = 7.4): 3.781333
• Log P: 3.7813385
• 摩尔折射率: 105.1839 cm^3
• 极化性: 39.633606 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.75
• LOG S: -6.08
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 10