3-(2-ethyl-1H-imidazol-1-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide

• ChemBase编号: 545799
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(c(ncc1)CC)CCC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: CCc1nccn1CCC(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-2-18-21-11-13-23(18)12-8-19(24)22-16-20(9-14-25-15-10-20)17-6-4-3-5-7-17/h3-7,11,13H,2,8-10,12,14-16H2,1H3,(H,22,24)
• InChIKey: WEHQILKHNLGNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.07

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.791023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9734185
• LogD (pH = 7.4): 1.7704333
• Log P: 1.9673736
• 摩尔折射率: 98.2666 cm^3
• 极化性: 38.08468 Å^3
• 极化表面积: 56.15 Å^2