N-cyclopentyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 665472
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1sc(cc1)C)C1CCCC1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CN1C(=O)OC(C1=O)(C)C)C1CCCC1
• InChI: InChI=1S/C18H24N2O4S/c1-12-8-9-14(25-12)10-19(13-6-4-5-7-13)15(21)11-20-16(22)18(2,3)24-17(20)23/h8-9,13H,4-7,10-11H2,1-3H3
• InChIKey: SLMWLBJNBRKNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-cyclopentyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: N-cyclopentyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.00316
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2604563
• LogD (pH = 7.4): 3.2604563
• Log P: 3.2604563
• 摩尔折射率: 93.8724 cm^3
• 极化性: 36.486477 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.56
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5