4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 598455
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: S1(=O)(=O)CCN(CC1)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=S1(=O)CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C15H21NO3S/c17-20(18)9-6-16(7-10-20)12-13-5-8-19-15-4-2-1-3-14(15)11-13/h1-4,13H,5-12H2
• InChIKey: JJGSDCCLKHQQBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.023618
• LogD (pH = 7.4): 1.0417616
• Log P: 1.0419979
• 摩尔折射率: 78.7617 cm^3
• 极化性: 31.748625 Å^3
• 极化表面积: 46.61 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: 1.71
• LOG S: -1.81
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2