5-(3-methoxyphenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 331128
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C20H24N4O4/c1-14(2)24(12-19-21-8-9-23(19)3)20(25)18-11-17(28-22-18)13-27-16-7-5-6-15(10-16)26-4/h5-11,14H,12-13H2,1-4H3
• InChIKey: MEWZZCKKMJHUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-isopropyl-5-(3-methoxyphenoxymethyl)-N-[(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-isopropyl-5-[(3-methoxyphenoxy)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4785659
• LogD (pH = 7.4): 2.0093446
• Log P: 2.0269942
• 摩尔折射率: 104.3748 cm^3
• 极化性: 39.359386 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.09
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6