4-{2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]ethyl}morpholine

• ChemBase编号: 840233
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCN(CCN2CCOCC2)CC1
• Canonical SMILES: O1CCN(CC1)CCN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H33N3O2/c1-2-4-21-20(3-1)17-19(5-14-26-21)18-24-10-8-22(9-11-24)6-7-23-12-15-25-16-13-23/h1-4,19H,5-18H2
• InChIKey: IWDVKJHTYNIZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]ethyl}morpholine
• 别名: 4-{2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5033355
• LogD (pH = 7.4): 0.39948583
• Log P: 2.0289047
• 摩尔折射率: 106.3036 cm^3
• 极化性: 41.644638 Å^3
• 极化表面积: 28.18 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: 1.92
• LOG S: -2.45
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5