1,1-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1λ6-thiane-4-carboxamide

• ChemBase编号: 717141
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: S1(=O)(=O)CCC(C(=O)NCC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H23NO4S/c19-17(14-6-9-23(20,21)10-7-14)18-12-13-5-8-22-16-4-2-1-3-15(16)11-13/h1-4,13-14H,5-12H2,(H,18,19)
• InChIKey: QQGSIHCNCSHITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1λ^6-thiane-4-carboxamide
• IUPAC传统名: 1,1-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1λ^6-thiane-4-carboxamide
• 别名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 15.268019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6847222
• LogD (pH = 7.4): 0.6847224
• Log P: 0.6847225
• 摩尔折射率: 88.6396 cm^3
• 极化性: 35.20987 Å^3
• 极化表面积: 72.47 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: 1
• Log P: 0.94
• LOG S: -2.46
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 3