3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 860539
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)N(C2CCN(CC3Cc4c(OCC3)cccc4)CC2)CCO1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O3/c22-19-21(10-12-24-19)17-5-8-20(9-6-17)14-15-7-11-23-18-4-2-1-3-16(18)13-15/h1-4,15,17H,5-14H2
• InChIKey: XOUWXUYTUCITGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2238653
• LogD (pH = 7.4): 0.23718818
• Log P: 2.0831077
• 摩尔折射率: 92.5368 cm^3
• 极化性: 36.111378 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.14
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3