4-({2-[(3-chloro-5-methylpyridin-2-yl)oxy]phenyl}methyl)morpholine

• ChemBase编号: 764016
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: c1(ncc(cc1Cl)C)Oc1c(CN2CCOCC2)cccc1
• Canonical SMILES: Cc1cnc(c(c1)Cl)Oc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C17H19ClN2O2/c1-13-10-15(18)17(19-11-13)22-16-5-3-2-4-14(16)12-20-6-8-21-9-7-20/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: BWVNPKBPNUOHJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[(3-chloro-5-methylpyridin-2-yl)oxy]phenyl}methyl)morpholine
• IUPAC传统名: 4-({2-[(3-chloro-5-methylpyridin-2-yl)oxy]phenyl}methyl)morpholine
• 别名: 4-{2-[(3-chloro-5-methylpyridin-2-yl)oxy]benzyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.980628
• LogD (pH = 7.4): 3.668644
• Log P: 3.6906805
• 摩尔折射率: 87.9186 cm^3
• 极化性: 34.121346 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.59
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4