1,1-dioxo-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1λ6-thiolane-3-carboxamide

• ChemBase编号: 853403
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: S1(=O)(=O)CC(C(=O)NCCN2c3c(CCC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C16H22N2O3S/c19-16(14-7-11-22(20,21)12-14)17-8-10-18-9-3-5-13-4-1-2-6-15(13)18/h1-2,4,6,14H,3,5,7-12H2,(H,17,19)
• InChIKey: CNRSHHUEBGJXKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-dioxo-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 15.451686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.551927
• LogD (pH = 7.4): 0.5981886
• Log P: 0.5988115
• 摩尔折射率: 87.141 cm^3
• 极化性: 33.75186 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.13
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4