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

• ChemBase编号: 571781
• 分子式: C11H19N3O3S
• 平均质量: 273.35186
• 单一同位素质量: 273.11471248
• SMILES: S1(=O)(=O)CC(N(Cc2nnc(o2)CC)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1nnc(o1)CC
• InChI: InChI=1S/C11H19N3O3S/c1-3-10-12-13-11(17-10)7-14(4-2)9-5-6-18(15,16)8-9/h9H,3-8H2,1-2H3
• InChIKey: DQUJJPDRBIHVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2108757
• LogD (pH = 7.4): -1.0723448
• Log P: -1.0702591
• 摩尔折射率: 69.2205 cm^3
• 极化性: 26.986746 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: -0.08
• LOG S: -0.12
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5