N-(2-methoxy-5-{[(2-methylpropyl)(pyridin-4-ylmethyl)carbamoyl]amino}phenyl)propanamide

• ChemBase编号: 395903
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(N(Cc1ccncc1)CC(C)C)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)N(Cc1ccncc1)CC(C)C
• InChI: InChI=1S/C21H28N4O3/c1-5-20(26)24-18-12-17(6-7-19(18)28-4)23-21(27)25(13-15(2)3)14-16-8-10-22-11-9-16/h6-12,15H,5,13-14H2,1-4H3,(H,23,27)(H,24,26)
• InChIKey: PSANHKNOWNVVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-{[(2-methylpropyl)(pyridin-4-ylmethyl)carbamoyl]amino}phenyl)propanamide
• IUPAC传统名: N-(2-methoxy-5-{[(2-methylpropyl)(pyridin-4-ylmethyl)carbamoyl]amino}phenyl)propanamide
• 别名: N-[5-({[isobutyl(pyridin-4-ylmethyl)amino]carbonyl}amino)-2-methoxyphenyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.311837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7468505
• LogD (pH = 7.4): 2.8548172
• Log P: 2.8564415
• 摩尔折射率: 111.5441 cm^3
• 极化性: 41.64366 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.42
• LOG S: -2.77
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8