N-methyl-3-[3-({[(3-propyl-1,2-oxazol-5-yl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 546638
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1oc(cc1CCC)CNC(=O)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1cccc(c1)CCC(=O)NC
• InChI: InChI=1S/C18H24N4O3/c1-3-5-15-11-16(25-22-15)12-20-18(24)21-14-7-4-6-13(10-14)8-9-17(23)19-2/h4,6-7,10-11H,3,5,8-9,12H2,1-2H3,(H,19,23)(H2,20,21,24)
• InChIKey: PRZIFRPWHYELAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.480037
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8856283
• LogD (pH = 7.4): 1.8856311
• Log P: 1.8856314
• 摩尔折射率: 96.8734 cm^3
• 极化性: 35.960857 Å^3
• 极化表面积: 96.26 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: 3
• Log P: 1.12
• LOG S: -2.67
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 8