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

• ChemBase编号: 543466
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(n(cnc1)C)CN1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Cn1cncc1CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C15H26N4O2/c1-17-13-16-9-14(17)10-19-3-2-6-21-15(12-19)11-18-4-7-20-8-5-18/h9,13,15H,2-8,10-12H2,1H3
• InChIKey: OGMBFRUGLLBFBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7969947
• LogD (pH = 7.4): -0.94646657
• Log P: -0.35877982
• 摩尔折射率: 83.0334 cm^3
• 极化性: 32.14305 Å^3
• 极化表面积: 42.76 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: 5
• 质子供体: 0
• Log P: -0.36
• LOG S: -0.03
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 4