3-(2-ethyl-1H-imidazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 795431
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(ncc1)CC)CCC(=O)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCn1ccnc1CC)Cc1ccccc1OC
• InChI: InChI=1S/C19H25N3O2/c1-4-12-22(15-16-8-6-7-9-17(16)24-3)19(23)10-13-21-14-11-20-18(21)5-2/h4,6-9,11,14H,1,5,10,12-13,15H2,2-3H3
• InChIKey: AHAXDAFYBNAAAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-(2-ethyl-1H-imidazol-1-yl)-N-(2-methoxybenzyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5615547
• LogD (pH = 7.4): 2.3585696
• Log P: 2.5555096
• 摩尔折射率: 95.6152 cm^3
• 极化性: 36.713226 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9