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

• ChemBase编号: 697595
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(n(ccn1)C)CN(C(=O)CC(c1c(C)cccc1)c1ccccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)CC(c1ccccc1C)c1ccccc1)Cc1nccn1C)C
• InChI: InChI=1S/C24H29N3O/c1-18(2)27(17-23-25-14-15-26(23)4)24(28)16-22(20-11-6-5-7-12-20)21-13-9-8-10-19(21)3/h5-15,18,22H,16-17H2,1-4H3
• InChIKey: WCXWEUWKEBRLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-methylphenyl)-3-phenyl-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7578628
• LogD (pH = 7.4): 4.2887845
• Log P: 4.306445
• 摩尔折射率: 114.2255 cm^3
• 极化性: 43.978527 Å^3
• 极化表面积: 38.13 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: 3.63
• LOG S: -4.92
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6