2-benzyl-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 863653
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1csc(n1)Cc1ccccc1)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-13(2)9-16-21-17(25-22-16)11-23(3)19(24)15-12-26-18(20-15)10-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3
• InChIKey: KXOUHGKBOPERGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8092575
• LogD (pH = 7.4): 3.8092587
• Log P: 3.8092587
• 摩尔折射率: 101.8854 cm^3
• 极化性: 38.0102 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 2.13
• LOG S: -3.72
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7