N-[3-({[cyclopropyl(6-methylpyridin-2-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase编号: 601707
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(NC(C1CC1)c1nc(ccc1)C)Nc1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)NC(c1cccc(n1)C)C1CC1
• InChI: InChI=1S/C20H24N4O3/c1-13-5-3-8-17(21-13)19(14-9-10-14)24-20(26)23-16-7-4-6-15(11-16)22-18(25)12-27-2/h3-8,11,14,19H,9-10,12H2,1-2H3,(H,22,25)(H2,23,24,26)
• InChIKey: DYOCUEWBJWKYDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[cyclopropyl(6-methylpyridin-2-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC传统名: N-[3-({[cyclopropyl(6-methylpyridin-2-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• 别名: N-{3-[({[cyclopropyl(6-methylpyridin-2-yl)methyl]amino}carbonyl)amino]phenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.645641
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8072839
• LogD (pH = 7.4): 1.8758987
• Log P: 1.8768518
• 摩尔折射率: 104.0231 cm^3
• 极化性: 39.021946 Å^3
• 极化表面积: 92.35 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: 3
• Log P: 1.82
• LOG S: -2.14
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7