N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 378901
• 分子式: C19H17F3N2O2
• 平均质量: 362.3456896
• 单一同位素质量: 362.12421245
• SMILES: c1(c(c(ccc1F)C)F)CNC(=O)C1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C19H17F3N2O2/c1-11-5-6-16(21)15(18(11)22)10-23-19(25)17-9-14(24-26-17)8-12-3-2-4-13(20)7-12/h2-7,17H,8-10H2,1H3,(H,23,25)
• InChIKey: URVCJMMJFVYDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.783248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.038573
• LogD (pH = 7.4): 4.039053
• Log P: 4.0390754
• 摩尔折射率: 90.2128 cm^3
• 极化性: 33.75698 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -4.81
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5