N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-{[4-(propan-2-yl)phenyl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 696202
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N(Cc2nonc2C)C)cc(no1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CN(C(=O)c1onc(c1)Cc1ccc(cc1)C(C)C)Cc1nonc1C
• InChI: InChI=1S/C19H22N4O3/c1-12(2)15-7-5-14(6-8-15)9-16-10-18(25-21-16)19(24)23(4)11-17-13(3)20-26-22-17/h5-8,10,12H,9,11H2,1-4H3
• InChIKey: IHBRZZYIEMXEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-{[4-(propan-2-yl)phenyl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-isopropylphenyl)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: 3-(4-isopropylbenzyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.292664
• LogD (pH = 7.4): 2.2926643
• Log P: 2.2926643
• 摩尔折射率: 98.806 cm^3
• 极化性: 36.149715 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.26
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5