N-[2-methoxy-5-({[3-(pyridin-3-yl)propyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 654786
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(NC(=O)CC)cc(NC(=O)NCCCc2cnccc2)ccc1OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCCCc1cccnc1
• InChI: InChI=1S/C19H24N4O3/c1-3-18(24)23-16-12-15(8-9-17(16)26-2)22-19(25)21-11-5-7-14-6-4-10-20-13-14/h4,6,8-10,12-13H,3,5,7,11H2,1-2H3,(H,23,24)(H2,21,22,25)
• InChIKey: FBQFQYJYMWFANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-({[3-(pyridin-3-yl)propyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-[2-methoxy-5-({[3-(pyridin-3-yl)propyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-[2-methoxy-5-({[(3-pyridin-3-ylpropyl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.318802
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0292366
• LogD (pH = 7.4): 2.120356
• Log P: 2.1216922
• 摩尔折射率: 102.2592 cm^3
• 极化性: 37.96848 Å^3
• 极化表面积: 92.35 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: 3
• Log P: 1.81
• LOG S: -2.04
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 8