N-[4-({[(6-chloropyridin-3-yl)methyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 428995
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: n1c(Cl)ccc(c1)CNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1ccc(nc1)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-2-3-17(23)22-15-7-4-13(5-8-15)10-18(24)21-12-14-6-9-16(19)20-11-14/h4-9,11H,2-3,10,12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: IFCBTKJSPHJHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(6-chloropyridin-3-yl)methyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[(6-chloropyridin-3-yl)methyl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-{[(6-chloropyridin-3-yl)methyl]amino}-2-oxoethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.927034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7415562
• LogD (pH = 7.4): 2.7415648
• Log P: 2.741565
• 摩尔折射率: 96.4972 cm^3
• 极化性: 36.251034 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.51
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7