N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]-N-propylbenzamide

• ChemBase编号: 638843
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1ccccc1NCC=C)Cc1nccn1C
• InChI: InChI=1S/C18H24N4O/c1-4-10-19-16-9-7-6-8-15(16)18(23)22(12-5-2)14-17-20-11-13-21(17)3/h4,6-9,11,13,19H,1,5,10,12,14H2,2-3H3
• InChIKey: GMWBYOSJEAXXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]-N-propylbenzamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-2-(prop-2-en-1-ylamino)-N-propylbenzamide
• 别名: 2-(allylamino)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylbenzamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.52
• LOG S: -3.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 2

JChem

• LogD (pH = 5.5): 2.3583288
• LogD (pH = 7.4): 2.8897748
• Log P: 2.907442
• 摩尔折射率: 95.35 cm^3
• 极化性: 35.116913 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 17.92196
• 质子受体: 3
• 质子供体: 1