2-(1,1-dioxo-1λ6-thian-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 771984
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: S1(=O)(=O)CCC(CC(=O)NCC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)CC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H25NO4S/c20-18(12-14-6-9-24(21,22)10-7-14)19-13-15-5-8-23-17-4-2-1-3-16(17)11-15/h1-4,14-15H,5-13H2,(H,19,20)
• InChIKey: NSDGVDARACQFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.380654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87332356
• LogD (pH = 7.4): 0.8733239
• Log P: 0.8733239
• 摩尔折射率: 93.2147 cm^3
• 极化性: 37.045723 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.75
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4