2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

• ChemBase编号: 650680
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(CC1C=CS(=O)(=O)C1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C17H22N2O3S/c20-17(12-14-7-11-23(21,22)13-14)18-8-10-19-9-3-5-15-4-1-2-6-16(15)19/h1-2,4,6-7,11,14H,3,5,8-10,12-13H2,(H,18,20)
• InChIKey: NLFXUWUMEIAIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-2-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.77546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7500366
• LogD (pH = 7.4): 0.79629964
• Log P: 0.79692256
• 摩尔折射率: 91.8136 cm^3
• 极化性: 35.343433 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.64
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5