2-(2-ethyl-1H-imidazol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 553550
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(c(ncc1)CC)CC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCc1nccn1CC(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C18H23N3O3/c1-3-16-19-7-8-21(16)11-17(22)20-10-13-9-14-5-4-6-15(23-2)18(14)24-12-13/h4-8,13H,3,9-12H2,1-2H3,(H,20,22)
• InChIKey: KBARMWDHNRBVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.079814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44510034
• LogD (pH = 7.4): 1.25228
• Log P: 1.4275577
• 摩尔折射率: 90.7158 cm^3
• 极化性: 35.073902 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: 1.44
• LOG S: -2.83
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6