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

• ChemBase编号: 591367
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(CN(C(Cc2nccc(c2)C)C)C)c(OCC(=O)N)cccc1
• Canonical SMILES: NC(=O)COc1ccccc1CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-8-9-21-17(10-14)11-15(2)22(3)12-16-6-4-5-7-18(16)24-13-19(20)23/h4-10,15H,11-13H2,1-3H3,(H2,20,23)
• InChIKey: GUESEESREMZFPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 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

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.747216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7959055
• LogD (pH = 7.4): 0.9753612
• Log P: 2.1832938
• 摩尔折射率: 95.0636 cm^3
• 极化性: 37.009773 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 8