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

• ChemBase编号: 358197
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: C1(C(=O)N(CCC2OCCCC2)C)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C19H25FN2O3/c1-22(9-8-17-7-2-3-10-24-17)19(23)18-13-16(21-25-18)12-14-5-4-6-15(20)11-14/h4-6,11,17-18H,2-3,7-10,12-13H2,1H3
• InChIKey: OQSLRNGICLTXHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4082
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.659574
• LogD (pH = 7.4): 2.6625326
• Log P: 2.6625705
• 摩尔折射率: 92.744 cm^3
• 极化性: 35.823635 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.33
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 6