3-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 618078
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: S1(=O)(=O)CC(N(Cc2nc(on2)C2CCCC2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H23N3O3S/c1-2-17(12-7-8-21(18,19)10-12)9-13-15-14(20-16-13)11-5-3-4-6-11/h11-12H,2-10H2,1H3
• InChIKey: QWBYBVKJFBWSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyltetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1284373
• LogD (pH = 7.4): 1.1551312
• Log P: 1.1554823
• 摩尔折射率: 81.069 cm^3
• 极化性: 31.759933 Å^3
• 极化表面积: 76.3 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: 6
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.24
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5