N-[4-({[2-(pyridin-3-yl)ethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 828942
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(NCCc1cnccc1)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCCc1cccnc1
• InChI: InChI=1S/C19H23N3O2/c1-2-4-18(23)22-17-8-6-15(7-9-17)13-19(24)21-12-10-16-5-3-11-20-14-16/h3,5-9,11,14H,2,4,10,12-13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: OLLJHVIQETUCHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(pyridin-3-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[2-(pyridin-3-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-(4-{2-oxo-2-[(2-pyridin-3-ylethyl)amino]ethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.152775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1151128
• LogD (pH = 7.4): 2.2046988
• Log P: 2.2060044
• 摩尔折射率: 95.3861 cm^3
• 极化性: 36.15518 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -1.44
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8