N-[(5-ethylpyridin-2-yl)methyl]-2-hydroxy-N-methyl-3-(2-methylphenoxy)propanamide

• ChemBase编号: 669438
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)C(COc1c(C)cccc1)O
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C(COc1ccccc1C)O)C
• InChI: InChI=1S/C19H24N2O3/c1-4-15-9-10-16(20-11-15)12-21(3)19(23)17(22)13-24-18-8-6-5-7-14(18)2/h5-11,17,22H,4,12-13H2,1-3H3
• InChIKey: IAKMNBYBNLUWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-2-hydroxy-N-methyl-3-(2-methylphenoxy)propanamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-2-hydroxy-N-methyl-3-(2-methylphenoxy)propanamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-2-hydroxy-N-methyl-3-(2-methylphenoxy)propanamide

理论计算性质

JChem

• Acid pKa: 12.379204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4666433
• LogD (pH = 7.4): 2.5148478
• Log P: 2.5155058
• 摩尔折射率: 92.8759 cm^3
• 极化性: 36.103874 Å^3
• 极化表面积: 62.66 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: 2.56
• LOG S: -2.48
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7