methyl 4-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}amino)benzoate

• ChemBase编号: 647122
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: N1=C(CC(O1)CNC(=O)Nc1ccc(C(=O)OC)cc1)CC
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)NCC1ON=C(C1)CC
• InChI: InChI=1S/C15H19N3O4/c1-3-11-8-13(22-18-11)9-16-15(20)17-12-6-4-10(5-7-12)14(19)21-2/h4-7,13H,3,8-9H2,1-2H3,(H2,16,17,20)
• InChIKey: XHFROLQBUMBLEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 4-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}amino)benzoate
• 别名: methyl 4-[({[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.780709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1192608
• LogD (pH = 7.4): 2.1253242
• Log P: 2.1254036
• 摩尔折射率: 81.4869 cm^3
• 极化性: 30.717758 Å^3
• 极化表面积: 89.02 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: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.85
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 6