N-[2-(2-fluorophenoxy)pyridin-3-yl]-2-methyl-1,4-oxazepane-4-carboxamide

• ChemBase编号: 678317
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: C(=O)(N1CC(OCCC1)C)Nc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: CC1OCCCN(C1)C(=O)Nc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H20FN3O3/c1-13-12-22(10-5-11-24-13)18(23)21-15-7-4-9-20-17(15)25-16-8-3-2-6-14(16)19/h2-4,6-9,13H,5,10-12H2,1H3,(H,21,23)
• InChIKey: OGPWJDQYNIGSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)pyridin-3-yl]-2-methyl-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)pyridin-3-yl]-2-methyl-1,4-oxazepane-4-carboxamide
• 别名: N-[2-(2-fluorophenoxy)pyridin-3-yl]-2-methyl-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.976094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6025465
• LogD (pH = 7.4): 2.6024616
• Log P: 2.6025712
• 摩尔折射率: 92.3636 cm^3
• 极化性: 34.656956 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.38
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3