2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 632247
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cn1cnc(c1C)C
• InChI: InChI=1S/C13H21N3O3/c1-10-11(2)16(9-14-10)6-13(18)15-3-4-19-8-12(5-15)7-17/h9,12,17H,3-8H2,1-2H3
• InChIKey: NMYPXYJYERUQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(4,5-dimethylimidazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: {4-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.35774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2779891
• LogD (pH = 7.4): -1.4753076
• Log P: -1.3270404
• 摩尔折射率: 71.2751 cm^3
• 极化性: 27.2474 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.07
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3