N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 663867
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCN2OCCCC2)cccn1
• Canonical SMILES: O=C(NCc1cccnc1Oc1c(C)cccc1C)CCN1CCCCO1
• InChI: InChI=1S/C21H27N3O3/c1-16-7-5-8-17(2)20(16)27-21-18(9-6-11-22-21)15-23-19(25)10-13-24-12-3-4-14-26-24/h5-9,11H,3-4,10,12-15H2,1-2H3,(H,23,25)
• InChIKey: XTJSSHXOGQJQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.267546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9683995
• LogD (pH = 7.4): 2.9691403
• Log P: 2.9691496
• 摩尔折射率: 105.0766 cm^3
• 极化性: 40.717953 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.36
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7