methyl 3-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 466880
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(C(=O)OC)ccc1)C)c1ccccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H18N2O4/c1-22(19(23)15-9-6-10-16(11-15)20(24)25-2)13-17-12-18(21-26-17)14-7-4-3-5-8-14/h3-12H,13H2,1-2H3
• InChIKey: DVQCFLIUNDFTDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3168101
• LogD (pH = 7.4): 3.3168106
• Log P: 3.3168106
• 摩尔折射率: 97.6514 cm^3
• 极化性: 37.7844 Å^3
• 极化表面积: 72.64 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: 0
• Log P: 1.93
• LOG S: -3.4
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6