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

• ChemBase编号: 413927
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C1(=O)N(C2CCN(C(=O)C3Cc4c(OCC3)cccc4)CC2)CCO1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C19H24N2O4/c22-18(15-7-11-24-17-4-2-1-3-14(17)13-15)20-8-5-16(6-9-20)21-10-12-25-19(21)23/h1-4,15-16H,5-13H2
• InChIKey: FWSDHJNFVXRLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)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): 1.3092206
• LogD (pH = 7.4): 1.309221
• Log P: 1.309221
• 摩尔折射率: 92.2652 cm^3
• 极化性: 35.8958 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.41
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2