4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 654904
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(n(ccn1)CCOC)CN1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: COCCn1ccnc1CN1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C18H32N4O2/c1-23-13-11-22-10-6-19-18(22)16-21-9-5-12-24-17(15-21)14-20-7-3-2-4-8-20/h6,10,17H,2-5,7-9,11-16H2,1H3
• InChIKey: WIRXANPXBIVWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• Log P: 0.8162766
• 摩尔折射率: 96.5939 cm^3
• 极化性: 37.662865 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9415758
• LogD (pH = 7.4): -0.9448071

Provided by Chembridge

• Log P: 2.23
• LOG S: -2.55
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0