N-butyl-3-(2-oxooxolan-3-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 572190
• 分子式: C16H23NO3S
• 平均质量: 309.42372
• 单一同位素质量: 309.1398646
• SMILES: C1(=O)OCCC1CCC(=O)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)CCC1CCOC1=O)Cc1cscc1
• InChI: InChI=1S/C16H23NO3S/c1-2-3-8-17(11-13-7-10-21-12-13)15(18)5-4-14-6-9-20-16(14)19/h7,10,12,14H,2-6,8-9,11H2,1H3
• InChIKey: QWOLXRPGEZADMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-(2-oxooxolan-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-butyl-3-(2-oxooxolan-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-butyl-3-(2-oxotetrahydrofuran-3-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7306566
• LogD (pH = 7.4): 2.7306569
• Log P: 2.7306569
• 摩尔折射率: 82.9576 cm^3
• 极化性: 32.344395 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: 2.03
• LOG S: -3.19
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8