2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 705451
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S1(=O)(=O)CC(CC(=O)N(Cc2cc(no2)c2cnccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19N3O4S/c1-19(16(20)7-12-4-6-24(21,22)11-12)10-14-8-15(18-23-14)13-3-2-5-17-9-13/h2-3,5,8-9,12H,4,6-7,10-11H2,1H3
• InChIKey: QVCRBSYNVSFVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6526783
• LogD (pH = 7.4): -0.6368699
• Log P: -0.6366637
• 摩尔折射率: 88.801 cm^3
• 极化性: 35.783318 Å^3
• 极化表面积: 93.37 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: -1.77
• LOG S: -1.55
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5