N-{[3-(dimethylamino)thiolan-3-yl]methyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 859886
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCC1(N(C)C)CCSC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCC1(CSCC1)N(C)C)C
• InChI: InChI=1S/C15H25N3O2S/c1-11(2)7-12-8-13(17-20-12)14(19)16-9-15(18(3)4)5-6-21-10-15/h8,11H,5-7,9-10H2,1-4H3,(H,16,19)
• InChIKey: WCGIEHMELYHMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-5-isobutylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.388641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1514142
• LogD (pH = 7.4): 0.57049423
• Log P: 1.8308357
• 摩尔折射率: 87.5768 cm^3
• 极化性: 33.20699 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.6
• LOG S: -3.69
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6