N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3-[5-(thiophen-2-yl)furan-2-yl]propanamide

• ChemBase编号: 345619
• 分子式: C17H21NO4S2
• 平均质量: 367.48294
• 单一同位素质量: 367.09120016
• SMILES: S1(=O)(=O)CC(N(C(=O)CCc2oc(c3sccc3)cc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C17H21NO4S2/c1-2-18(13-9-11-24(20,21)12-13)17(19)8-6-14-5-7-15(22-14)16-4-3-10-23-16/h3-5,7,10,13H,2,6,8-9,11-12H2,1H3
• InChIKey: NIFPOEUJWCNZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-3-[5-(2-thienyl)-2-furyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0815774
• LogD (pH = 7.4): 1.0815775
• Log P: 1.0815775
• 摩尔折射率: 93.3303 cm^3
• 极化性: 38.06042 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.41
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6