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

• ChemBase编号: 414866
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: C1(C(=O)N(CC2OCCC2)CCC)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: CCCN(C(=O)C1ON=C(C1)Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C19H25FN2O3/c1-2-9-22(13-17-4-3-10-24-17)19(23)18-12-16(21-25-18)11-14-5-7-15(20)8-6-14/h5-8,17-18H,2-4,9-13H2,1H3
• InChIKey: ROKYHRNSKFBNAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.359563
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.033703
• LogD (pH = 7.4): 3.0373259
• Log P: 3.0373724
• 摩尔折射率: 92.5502 cm^3
• 极化性: 35.823647 Å^3
• 极化表面积: 51.13 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: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -2.82
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 5