1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 392094
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: n1c(oc(c1CN1CC(C(=O)NCC)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H21F2N3O2/c1-3-21-17(24)12-4-5-23(9-12)10-16-11(2)25-18(22-16)13-6-14(19)8-15(20)7-13/h6-8,12H,3-5,9-10H2,1-2H3,(H,21,24)
• InChIKey: IWZMCUKGBZLEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2697115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49795374
• LogD (pH = 7.4): 1.2699648
• Log P: 2.005732
• 摩尔折射率: 100.5664 cm^3
• 极化性: 34.471653 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.32
• LOG S: -3.73
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5