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

• ChemBase编号: 373375
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N(Cc1cnccc1)CCC)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: CCCN(C(=O)Nc1ccc(c(c1)NC(=O)C)OC)Cc1cccnc1
• InChI: InChI=1S/C19H24N4O3/c1-4-10-23(13-15-6-5-9-20-12-15)19(25)22-16-7-8-18(26-3)17(11-16)21-14(2)24/h5-9,11-12H,4,10,13H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: CYIGHYZXRRXFPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.409431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7187033
• LogD (pH = 7.4): 1.78992
• Log P: 1.7909329
• 摩尔折射率: 102.4456 cm^3
• 极化性: 37.9664 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -1.81
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7