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

• ChemBase编号: 608286
• 分子式: C15H23ClN2O3
• 平均质量: 314.80772
• 单一同位素质量: 314.13972029
• SMILES: c1(oc(cc1)CN1CC(OCCC1)CN1CCOCC1)Cl
• Canonical SMILES: Clc1ccc(o1)CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C15H23ClN2O3/c16-15-3-2-13(21-15)10-18-4-1-7-20-14(12-18)11-17-5-8-19-9-6-17/h2-3,14H,1,4-12H2
• InChIKey: FCRCNWGXVHISIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chlorofuran-2-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(5-chlorofuran-2-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-[(5-chloro-2-furyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1427037
• LogD (pH = 7.4): 0.633229
• Log P: 0.995315
• 摩尔折射率: 82.5012 cm^3
• 极化性: 32.41388 Å^3
• 极化表面积: 38.08 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: 1.98
• LOG S: -2.18
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 4