2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 684888
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)Cn1c(=O)oc2c1cc(C)cc2)Cc1cscc1)C
• InChI: InChI=1S/C19H22N2O3S/c1-13(2)9-20(10-15-6-7-25-12-15)18(22)11-21-16-8-14(3)4-5-17(16)24-19(21)23/h4-8,12-13H,9-11H2,1-3H3
• InChIKey: HNLPLVJOKJRAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-isobutyl-2-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.14431
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5767252
• LogD (pH = 7.4): 3.5767252
• Log P: 3.5767252
• 摩尔折射率: 97.5841 cm^3
• 极化性: 37.42919 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.28
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 6