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

• ChemBase编号: 715502
• 分子式: C19H22F2N2O4
• 平均质量: 380.3857864
• 单一同位素质量: 380.15476363
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc(cc1F)F)CC1CCCO1
• InChI: InChI=1S/C19H22F2N2O4/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(20)9-16(18)21/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3
• InChIKey: XBKLLMFYWREXDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.0917602
• 摩尔折射率: 94.9132 cm^3
• 极化性: 35.477562 Å^3
• 极化表面积: 64.8 Å^2
• 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): 3.0917602
• LogD (pH = 7.4): 3.0917602

Provided by Chembridge

• Log P: 3.0
• LOG S: -4.6
• 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