4-[(2-fluoro-5-methoxyphenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 718781
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: c1(CN2CC(OCCC2)CN2CCOCC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCOC(C1)CN1CCOCC1)F
• InChI: InChI=1S/C18H27FN2O3/c1-22-16-3-4-18(19)15(11-16)12-21-5-2-8-24-17(14-21)13-20-6-9-23-10-7-20/h3-4,11,17H,2,5-10,12-14H2,1H3
• InChIKey: MVLSBMFEQONXMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-5-methoxyphenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(2-fluoro-5-methoxyphenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-(2-fluoro-5-methoxybenzyl)-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): -0.71730226
• LogD (pH = 7.4): 1.153436
• Log P: 1.6010437
• 摩尔折射率: 91.984 cm^3
• 极化性: 35.751057 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.46
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5