1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 325658
• 分子式: C19H19F2N5O3
• 平均质量: 403.3826664
• 单一同位素质量: 403.14559593
• SMILES: c1(C(=O)N2CC(c3n(cnn3)C)CCC2)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C19H19F2N5O3/c1-25-11-22-23-18(25)12-3-2-6-26(9-12)19(27)17-8-14(29-24-17)10-28-13-4-5-15(20)16(21)7-13/h4-5,7-8,11-12H,2-3,6,9-10H2,1H3
• InChIKey: JJLOLASUOYQSFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4871116
• LogD (pH = 7.4): 1.4872676
• Log P: 1.4872695
• 摩尔折射率: 101.5365 cm^3
• 极化性: 36.612686 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 0.34
• LOG S: -4.87
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5