N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 535491
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(c(ncc1)CC)CCC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: CCc1nccn1CCC(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-2-16-18-8-10-20(16)9-7-17(21)19-11-13-12-22-14-5-3-4-6-15(14)23-13/h3-6,8,10,13H,2,7,9,11-12H2,1H3,(H,19,21)
• InChIKey: USJCZPJPOSOMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(2-ethylimidazol-1-yl)propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.242712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41444728
• LogD (pH = 7.4): 1.211462
• Log P: 1.4084024
• 摩尔折射率: 85.1966 cm^3
• 极化性: 33.23916 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.37
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6