N-cyclopropyl-3-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 740058
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(CN(C(=O)Nc2ccc(CCC(=O)NC3CC3)cc2)C)c(onc1C)C
• Canonical SMILES: O=C(NC1CC1)CCc1ccc(cc1)NC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-18(14(2)27-23-13)12-24(3)20(26)22-17-7-4-15(5-8-17)6-11-19(25)21-16-9-10-16/h4-5,7-8,16H,6,9-12H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: NHNFEBIUEMBPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)phenyl]propanamide
• 别名: N-cyclopropyl-3-[4-({[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.3980665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7092851
• LogD (pH = 7.4): 1.7093267
• Log P: 1.7093277
• 摩尔折射率: 105.0256 cm^3
• 极化性: 38.836033 Å^3
• 极化表面积: 87.47 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: 0.73
• LOG S: -2.52
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7