4-[(2-ethylphenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 847095
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(Cc2c(CC)cccc2)CC(OCCC1)CN1CCOCC1
• Canonical SMILES: CCc1ccccc1CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C19H30N2O2/c1-2-17-6-3-4-7-18(17)14-21-8-5-11-23-19(16-21)15-20-9-12-22-13-10-20/h3-4,6-7,19H,2,5,8-16H2,1H3
• InChIKey: MDQODHWLPNKTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethylphenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(2-ethylphenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-(2-ethylbenzyl)-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): -0.8705962
• LogD (pH = 7.4): 0.91587377
• Log P: 2.574003
• 摩尔折射率: 94.9466 cm^3
• 极化性: 37.176945 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.13
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5