5-(2-chloro-4-fluorophenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 658155
• 分子式: C19H20ClFN4O3
• 平均质量: 406.8385032
• 单一同位素质量: 406.12079642
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C19H20ClFN4O3/c1-12(2)25(10-18-22-6-7-24(18)3)19(26)16-9-14(28-23-16)11-27-17-5-4-13(21)8-15(17)20/h4-9,12H,10-11H2,1-3H3
• InChIKey: PCNNCZNVDTXGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3829837
• LogD (pH = 7.4): 2.9137626
• Log P: 2.9314122
• 摩尔折射率: 102.9328 cm^3
• 极化性: 38.502155 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.59
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6