4-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)-2-methyl-1,4-oxazepane

• ChemBase编号: 377006
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(Cc2ccc(cc2)OCCN2CCN(CC2)CC)CC(OCCC1)C
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccc(cc1)CN1CCCOC(C1)C
• InChI: InChI=1S/C21H35N3O2/c1-3-22-10-12-23(13-11-22)14-16-26-21-7-5-20(6-8-21)18-24-9-4-15-25-19(2)17-24/h5-8,19H,3-4,9-18H2,1-2H3
• InChIKey: OMDZEPFEHWEPFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.452084 Å^3
• 极化表面积: 28.18 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): -3.44416
• LogD (pH = 7.4): 0.07185301
• Log P: 2.2375777
• 摩尔折射率: 108.2404 cm^3

Provided by Chembridge

• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.91