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

• ChemBase编号: 332381
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: C1(C(=O)N(CC2OCCCC2)C)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C18H23FN2O3/c1-21(12-16-4-2-3-9-23-16)18(22)17-11-15(20-24-17)10-13-5-7-14(19)8-6-13/h5-8,16-17H,2-4,9-12H2,1H3
• InChIKey: WUAFFGMCGMNGFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387527
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5994015
• LogD (pH = 7.4): 2.60257
• Log P: 2.6026106
• 摩尔折射率: 87.8786 cm^3
• 极化性: 33.991096 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -2.67
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 5