1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-propoxypiperidine

• ChemBase编号: 579539
• 分子式: C19H22F2N2O4
• 平均质量: 380.3857864
• 单一同位素质量: 380.15476363
• SMILES: c1(C(=O)N2CC(OCCC)CCC2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C19H22F2N2O4/c1-2-9-25-13-5-4-8-23(11-13)19(24)17-10-14(27-22-17)12-26-18-15(20)6-3-7-16(18)21/h3,6-7,10,13H,2,4-5,8-9,11-12H2,1H3
• InChIKey: HTQWHYCQBTULKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-propoxypiperidine
• IUPAC传统名: 1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-propoxypiperidine
• 别名: 1-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-3-propoxypiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0917602
• LogD (pH = 7.4): 3.0917602
• Log P: 3.0917602
• 摩尔折射率: 94.9132 cm^3
• 极化性: 35.478054 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.85
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5