N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(1,1-dioxo-1λ6-thian-4-yl)acetamide

• ChemBase编号: 620127
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: S1(=O)(=O)CCC(CC(=O)NCC2Cc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)CC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H23NO4S/c19-17(10-13-5-7-23(20,21)8-6-13)18-11-14-9-15-3-1-2-4-16(15)22-12-14/h1-4,13-14H,5-12H2,(H,18,19)
• InChIKey: IJQKWBSLVANRCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.316785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47031164
• LogD (pH = 7.4): 0.470312
• Log P: 0.470312
• 摩尔折射率: 88.5149 cm^3
• 极化性: 35.209843 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: 0.73
• LOG S: -2.28
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4