N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide

• ChemBase编号: 652908
• 分子式: C17H27NO2S
• 平均质量: 309.46678
• 单一同位素质量: 309.17625011
• SMILES: C(=O)(N(Cc1c(ccs1)C)C(CC)C)CC1CCOCC1
• Canonical SMILES: CCC(N(C(=O)CC1CCOCC1)Cc1sccc1C)C
• InChI: InChI=1S/C17H27NO2S/c1-4-14(3)18(12-16-13(2)7-10-21-16)17(19)11-15-5-8-20-9-6-15/h7,10,14-15H,4-6,8-9,11-12H2,1-3H3
• InChIKey: UPOBTCPCOQPFCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide
• IUPAC传统名: N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-N-[(3-methyl-2-thienyl)methyl]-2-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4733515
• LogD (pH = 7.4): 3.4733524
• Log P: 3.4733524
• 摩尔折射率: 87.8202 cm^3
• 极化性: 34.00668 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.75
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6