N-[4-({[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 483527
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C20H25N3O3/c1-4-15-6-7-17(21-12-15)13-23(3)20(25)14-26-18-10-8-16(9-11-18)22-19(24)5-2/h6-12H,4-5,13-14H2,1-3H3,(H,22,24)
• InChIKey: UINAFWOGZDNZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(4-{2-[[(5-ethylpyridin-2-yl)methyl](methyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.760379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3696134
• LogD (pH = 7.4): 2.4178228
• Log P: 2.4184763
• 摩尔折射率: 101.287 cm^3
• 极化性: 38.599224 Å^3
• 极化表面积: 71.53 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: 2.19
• LOG S: -2.36
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8