1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase编号: 830088
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(N1CCCC1)c1cc(c(NC(=O)NCc2noc(c2)CC(C)C)cc1)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1ccc(cc1C)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H28N4O3/c1-14(2)10-18-12-17(24-28-18)13-22-21(27)23-19-7-6-16(11-15(19)3)20(26)25-8-4-5-9-25/h6-7,11-12,14H,4-5,8-10,13H2,1-3H3,(H2,22,23,27)
• InChIKey: HRMVZKVSBVJRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-N'-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.060458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9424586
• LogD (pH = 7.4): 2.9424589
• Log P: 2.9424598
• 摩尔折射率: 110.3041 cm^3
• 极化性: 40.46316 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.86
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6