4-({1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)morpholine

• ChemBase编号: 593768
• 分子式: C21H25F2N3O4
• 平均质量: 421.4377064
• 单一同位素质量: 421.18131274
• SMILES: c1(C(=O)N2CC(CN3CCOCC3)CCC2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C21H25F2N3O4/c22-17-4-1-5-18(23)20(17)29-14-16-11-19(24-30-16)21(27)26-6-2-3-15(13-26)12-25-7-9-28-10-8-25/h1,4-5,11,15H,2-3,6-10,12-14H2
• InChIKey: INKDBCNOGTWMLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)morpholine
• 别名: 4-{[1-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinyl]methyl}morpholine

理论计算性质

JChem

• 极化性: 39.942036 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31085974
• LogD (pH = 7.4): 1.8527193
• Log P: 2.104304
• 摩尔折射率: 106.6307 cm^3

Provided by Chembridge

• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.96