2-methyl-4-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)-1,4-oxazepane

• ChemBase编号: 642486
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(Cc2c(OCCCN3CCOCC3)cccc2)CC(OCCC1)C
• Canonical SMILES: CC1OCCCN(C1)Cc1ccccc1OCCCN1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c1-18-16-22(9-5-12-24-18)17-19-6-2-3-7-20(19)25-13-4-8-21-10-14-23-15-11-21/h2-3,6-7,18H,4-5,8-17H2,1H3
• InChIKey: YAAUJYGOFWLUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)-1,4-oxazepane
• IUPAC传统名: 2-methyl-4-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)-1,4-oxazepane
• 别名: 2-methyl-4-[2-(3-morpholin-4-ylpropoxy)benzyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2590113
• LogD (pH = 7.4): 0.9055823
• Log P: 1.8751094
• 摩尔折射率: 101.3816 cm^3
• 极化性: 39.76353 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.97
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7