2-(4-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 851680
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)COc2ccc(CN(Cc3ncccc3)C)cc2)CCOCC1
• Canonical SMILES: CN(Cc1ccccn1)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H25N3O3/c1-22(15-18-4-2-3-9-21-18)14-17-5-7-19(8-6-17)26-16-20(24)23-10-12-25-13-11-23/h2-9H,10-16H2,1H3
• InChIKey: XAFXUUXSLWIOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethanone
• 别名: N-methyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4087349
• LogD (pH = 7.4): 1.0511082
• Log P: 1.2451363
• 摩尔折射率: 99.7721 cm^3
• 极化性: 38.965576 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 1.16
• LOG S: -1.48
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7