3-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 742046
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: N(C(=O)C(COC)(C)C)(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: COCC(C(=O)N(Cc1ccccc1C)CC1CCCO1)(C)C
• InChI: InChI=1S/C19H29NO3/c1-15-8-5-6-9-16(15)12-20(13-17-10-7-11-23-17)18(21)19(2,3)14-22-4/h5-6,8-9,17H,7,10-14H2,1-4H3
• InChIKey: LKCOOFMPSHEACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-methoxy-2,2-dimethyl-N-(2-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2354388
• LogD (pH = 7.4): 3.235439
• Log P: 3.235439
• 摩尔折射率: 92.3961 cm^3
• 极化性: 36.05114 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.46
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7