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

• ChemBase编号: 546087
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1=C(CC(C(=O)Nc2cc(NC(=O)c3c(OC)cccc3)ccc2)O1)C(C)C
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C21H23N3O4/c1-13(2)17-12-19(28-24-17)21(26)23-15-8-6-7-14(11-15)22-20(25)16-9-4-5-10-18(16)27-3/h4-11,13,19H,12H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: RWMDSMDRIPKCBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxybenzamido)phenyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-[3-(2-methoxybenzamido)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-{3-[(2-methoxybenzoyl)amino]phenyl}-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.770731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7306447
• LogD (pH = 7.4): 3.733978
• Log P: 3.7340393
• 摩尔折射率: 107.9444 cm^3
• 极化性: 40.245373 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: 3.26
• LOG S: -4.77
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 6