methyl 3-[({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)carbamoyl]benzoate

• ChemBase编号: 646500
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: n1c(oc(c1CNC(=O)c1cc(C(=O)OC)ccc1)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CC(C)C
• InChI: InChI=1S/C25H27N3O5/c1-15(2)11-22(29)27-20-10-6-8-18(13-20)24-28-21(16(3)33-24)14-26-23(30)17-7-5-9-19(12-17)25(31)32-4/h5-10,12-13,15H,11,14H2,1-4H3,(H,26,30)(H,27,29)
• InChIKey: DHDYLFXMGCKMLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.617522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6930366
• LogD (pH = 7.4): 3.6930408
• Log P: 3.693041
• 摩尔折射率: 135.749 cm^3
• 极化性: 47.449642 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.8
• LOG S: -7.26
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7