3-(1H-imidazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]propanamide

• ChemBase编号: 653488
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N(C(=O)CCn1cncc1)(Cc1c(OC)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)CCn1ccnc1)Cc1cccc(c1)C
• InChI: InChI=1S/C22H25N3O2/c1-18-6-5-7-19(14-18)15-25(16-20-8-3-4-9-21(20)27-2)22(26)10-12-24-13-11-23-17-24/h3-9,11,13-14,17H,10,12,15-16H2,1-2H3
• InChIKey: MFJRLHCVNGFKJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-(imidazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]propanamide
• 别名: 3-(1H-imidazol-1-yl)-N-(2-methoxybenzyl)-N-(3-methylbenzyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7061026
• LogD (pH = 7.4): 3.1703355
• Log P: 3.2385538
• 摩尔折射率: 107.0387 cm^3
• 极化性: 41.02724 Å^3
• 极化表面积: 47.36 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: 3.26
• LOG S: -4.63
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8