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

• ChemBase编号: 737435
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S1(=O)(=O)CC(N(Cc2cc(no2)c2ncccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C15H19N3O3S/c1-2-18(12-6-8-22(19,20)11-12)10-13-9-15(17-21-13)14-5-3-4-7-16-14/h3-5,7,9,12H,2,6,8,10-11H2,1H3
• InChIKey: RUSAVZRBJOEQTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37333894
• LogD (pH = 7.4): 0.49986893
• Log P: 0.53733426
• 摩尔折射率: 83.4551 cm^3
• 极化性: 34.237686 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: -0.42
• LOG S: -0.18
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5