N-{2-methoxy-4-[3-(pyridin-3-yl)propanamido]phenyl}butanamide

• ChemBase编号: 449647
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N(c1c(cc(NC(=O)CCc2cnccc2)cc1)OC)C(=O)CCC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)CCc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c1-3-5-18(23)22-16-9-8-15(12-17(16)25-2)21-19(24)10-7-14-6-4-11-20-13-14/h4,6,8-9,11-13H,3,5,7,10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: DVJTYEGNKLAFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-4-[3-(pyridin-3-yl)propanamido]phenyl}butanamide
• IUPAC传统名: N-{2-methoxy-4-[3-(pyridin-3-yl)propanamido]phenyl}butanamide
• 别名: N-{2-methoxy-4-[(3-pyridin-3-ylpropanoyl)amino]phenyl}butanamide

理论计算性质

Provided by Chembridge

• Log P: 1.37
• LOG S: -1.56
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 98.6411 cm^3
• 极化性: 36.826763 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
• Acid pKa: 12.551225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4054244
• LogD (pH = 7.4): 2.4960108
• Log P: 2.497336