N-[3-methoxy-4-(3-methylbutanamido)phenyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 860695
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(cc(no1)C(C)C)C(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H25N3O4/c1-11(2)8-18(23)21-14-7-6-13(9-16(14)25-5)20-19(24)17-10-15(12(3)4)22-26-17/h6-7,9-12H,8H2,1-5H3,(H,20,24)(H,21,23)
• InChIKey: XNOIQPPERQQKBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-[3-methoxy-4-(3-methylbutanamido)phenyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.223125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2367241
• LogD (pH = 7.4): 3.2361126
• Log P: 3.2367322
• 摩尔折射率: 101.8066 cm^3
• 极化性: 37.33037 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.96
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7