N-{4-methyl-2-[2-(pyridin-3-yloxy)acetamido]phenyl}pentanamide

• ChemBase编号: 777003
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(NC(=O)COc2cnccc2)c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)COc1cccnc1)C
• InChI: InChI=1S/C19H23N3O3/c1-3-4-7-18(23)21-16-9-8-14(2)11-17(16)22-19(24)13-25-15-6-5-10-20-12-15/h5-6,8-12H,3-4,7,13H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: DIWJUHSOQDUDBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methyl-2-[2-(pyridin-3-yloxy)acetamido]phenyl}pentanamide
• IUPAC传统名: N-{4-methyl-2-[2-(pyridin-3-yloxy)acetamido]phenyl}pentanamide
• 别名: N-(4-methyl-2-{[(pyridin-3-yloxy)acetyl]amino}phenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 11.912581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.785334
• LogD (pH = 7.4): 2.8500712
• Log P: 2.8509922
• 摩尔折射率: 98.4593 cm^3
• 极化性: 36.75334 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.58
• LOG S: -3.89
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8