N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-3-(2-oxooxolan-3-yl)propanamide

• ChemBase编号: 788846
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N(C(=O)CCC1C(=O)OCC1)(Cc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CCC1CCOC1=O)CC(C)C
• InChI: InChI=1S/C19H27NO4/c1-14(2)12-20(13-15-5-4-6-17(11-15)23-3)18(21)8-7-16-9-10-24-19(16)22/h4-6,11,14,16H,7-10,12-13H2,1-3H3
• InChIKey: AGNGLEZMFDDJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-3-(2-oxooxolan-3-yl)propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-3-(2-oxooxolan-3-yl)propanamide
• 别名: N-isobutyl-N-(3-methoxybenzyl)-3-(2-oxotetrahydrofuran-3-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7129474
• LogD (pH = 7.4): 2.7129476
• Log P: 2.7129476
• 摩尔折射率: 92.1856 cm^3
• 极化性: 36.191082 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.48
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8