2-[3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenoxy]acetamide

• ChemBase编号: 657103
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N(C(Cc1nccc(c1)C)C)(Cc1cc(OCC(=O)N)ccc1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-7-8-21-17(9-14)10-15(2)22(3)12-16-5-4-6-18(11-16)24-13-19(20)23/h4-9,11,15H,10,12-13H2,1-3H3,(H2,20,23)
• InChIKey: JBVLDWVICKZHBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenoxy]acetamide
• 别名: 2-[3-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.523651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1007833
• LogD (pH = 7.4): 0.4794335
• Log P: 2.1832938
• 摩尔折射率: 95.0636 cm^3
• 极化性: 37.00956 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.82
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 8