N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide

• ChemBase编号: 847746
• 分子式: C17H25NO3S
• 平均质量: 323.4503
• 单一同位素质量: 323.15551467
• SMILES: c1(c(ccs1)C)CN(C(=O)CCC1C(=O)OCC1)CCCC
• Canonical SMILES: CCCCN(C(=O)CCC1CCOC1=O)Cc1sccc1C
• InChI: InChI=1S/C17H25NO3S/c1-3-4-9-18(12-15-13(2)8-11-22-15)16(19)6-5-14-7-10-21-17(14)20/h8,11,14H,3-7,9-10,12H2,1-2H3
• InChIKey: TVNMUCAHNHMDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide
• IUPAC传统名: N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide
• 别名: N-butyl-N-[(3-methyl-2-thienyl)methyl]-3-(2-oxotetrahydrofuran-3-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3765173
• LogD (pH = 7.4): 3.3765175
• Log P: 3.3765175
• 摩尔折射率: 87.7829 cm^3
• 极化性: 34.10056 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.67
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8