4-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 480669
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(c(nc[nH]1)C)CN1CC(OCCC1)CN1CCCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C15H26N4O/c1-13-15(17-12-16-13)11-19-7-4-8-20-14(10-19)9-18-5-2-3-6-18/h12,14H,2-11H2,1H3,(H,16,17)
• InChIKey: XAAFQBKDNDOPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(5-methyl-3H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 14.055651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1923175
• LogD (pH = 7.4): -1.8225669
• Log P: 0.1732122
• 摩尔折射率: 81.1947 cm^3
• 极化性: 31.449165 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.28
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4