N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 864713
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1c(c(c(cc1)C)F)F
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C18H21F2N3O3/c1-11-4-5-12(17(20)16(11)19)8-21-18(25)15-7-14(26-22-15)10-23-6-2-3-13(24)9-23/h4-5,7,13,24H,2-3,6,8-10H2,1H3,(H,21,25)
• InChIKey: PYEREVMJPPIEBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-difluoro-4-methylbenzyl)-5-[(3-hydroxy-1-piperidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.098567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49446055
• LogD (pH = 7.4): 1.8256319
• Log P: 1.9581167
• 摩尔折射率: 93.1134 cm^3
• 极化性: 34.305435 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.66
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5