5-(2,4-difluorophenoxymethyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 541543
• 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(CCC1OCCCC1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C19H22F2N2O4/c1-23(8-7-14-4-2-3-9-25-14)19(24)17-11-15(27-22-17)12-26-18-6-5-13(20)10-16(18)21/h5-6,10-11,14H,2-4,7-9,12H2,1H3
• InChIKey: IKIYMECPHMRFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7169583
• LogD (pH = 7.4): 2.7169583
• Log P: 2.7169583
• 摩尔折射率: 95.107 cm^3
• 极化性: 35.47757 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.47
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7