N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide

• ChemBase编号: 584989
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(CNC(=O)C(NC)(C)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: CNC(C(=O)NCc1cccnc1Oc1ccccc1OC)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2,19-3)17(22)21-12-13-8-7-11-20-16(13)24-15-10-6-5-9-14(15)23-4/h5-11,19H,12H2,1-4H3,(H,21,22)
• InChIKey: FCBSDUVPSOKXNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide
• 别名: N~1~-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-N~2~,2-dimethylalaninamide

理论计算性质

JChem

• Acid pKa: 14.689491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.90749514
• LogD (pH = 7.4): 0.5369519
• Log P: 2.1472425
• 摩尔折射率: 92.1773 cm^3
• 极化性: 36.059265 Å^3
• 极化表面积: 72.48 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: 2
• Log P: -0.34
• LOG S: -2.62
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7