N-[2-methoxy-5-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 830417
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(N(C(Cc1ncccc1C)C)C)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)N(C(Cc1ncccc1C)C)C
• InChI: InChI=1S/C21H28N4O3/c1-6-20(26)24-18-13-16(9-10-19(18)28-5)23-21(27)25(4)15(3)12-17-14(2)8-7-11-22-17/h7-11,13,15H,6,12H2,1-5H3,(H,23,27)(H,24,26)
• InChIKey: FXDYCIIAIFEBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-[2-methoxy-5-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide
• 别名: N-{2-methoxy-5-[({methyl[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.313254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7314036
• LogD (pH = 7.4): 2.8587
• Log P: 2.8606195
• 摩尔折射率: 111.4371 cm^3
• 极化性: 41.57052 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: 2.26
• LOG S: -2.63
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7