5-(2-chloro-4-fluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 680043
• 分子式: C19H22ClFN2O4
• 平均质量: 396.8403832
• 单一同位素质量: 396.12521309
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc(cc1Cl)F)CC1CCCO1
• InChI: InChI=1S/C19H22ClFN2O4/c1-2-7-23(11-14-4-3-8-25-14)19(24)17-10-15(27-22-17)12-26-18-6-5-13(21)9-16(18)20/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3
• InChIKey: PLKBUXWQXLVDEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-propyl-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.97

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.553103
• LogD (pH = 7.4): 3.553103
• Log P: 3.553103
• 摩尔折射率: 99.5016 cm^3
• 极化性: 37.668243 Å^3
• 极化表面积: 64.8 Å^2