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

• ChemBase编号: 817750
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: C(=O)(N(C(c1nocc1)C)C)Nc1cc(C(=O)OC)ccc1OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N(C(c1nocc1)C)C)OC
• InChI: InChI=1S/C16H19N3O5/c1-10(12-7-8-24-18-12)19(2)16(21)17-13-9-11(15(20)23-4)5-6-14(13)22-3/h5-10H,1-4H3,(H,17,21)
• InChIKey: ZIMNZZSIQWOFRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.652001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9098227
• LogD (pH = 7.4): 1.9098
• Log P: 1.9098232
• 摩尔折射率: 87.9059 cm^3
• 极化性: 32.635994 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.76
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6