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

• ChemBase编号: 708315
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(NCCc1ncccc1)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCCc1ccccn1
• InChI: InChI=1S/C19H23N3O2/c1-2-5-18(23)22-17-9-7-15(8-10-17)14-19(24)21-13-11-16-6-3-4-12-20-16/h3-4,6-10,12H,2,5,11,13-14H2,1H3,(H,21,24)(H,22,23)
• InChIKey: NKGKWQUMMKVTPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.15292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1918304
• LogD (pH = 7.4): 2.2352428
• Log P: 2.2358277
• 摩尔折射率: 94.8083 cm^3
• 极化性: 36.155685 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