N-[(3-methylphenyl)methyl]-3-(2-oxooxolan-3-yl)-N-(propan-2-yl)propanamide

• ChemBase编号: 708831
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N(C(=O)CCC1C(=O)OCC1)(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: O=C1OCCC1CCC(=O)N(C(C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C18H25NO3/c1-13(2)19(12-15-6-4-5-14(3)11-15)17(20)8-7-16-9-10-22-18(16)21/h4-6,11,13,16H,7-10,12H2,1-3H3
• InChIKey: SGBMFSITKWMWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-3-(2-oxooxolan-3-yl)-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-N-[(3-methylphenyl)methyl]-3-(2-oxooxolan-3-yl)propanamide
• 别名: N-isopropyl-N-(3-methylbenzyl)-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): 2.91312
• LogD (pH = 7.4): 2.91312
• Log P: 2.9131203
• 摩尔折射率: 86.1868 cm^3
• 极化性: 33.590324 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.23
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6