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

• ChemBase编号: 688824
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC1(N(C)C)CCSC1
• Canonical SMILES: CN(C1(CSCC1)CNC(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C14H23N3O2S/c1-10(2)12-7-11(16-19-12)13(18)15-8-14(17(3)4)5-6-20-9-14/h7,10H,5-6,8-9H2,1-4H3,(H,15,18)
• InChIKey: FPGNWDCQQMGRAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.379051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.518029
• LogD (pH = 7.4): 0.20387931
• Log P: 1.4642208
• 摩尔折射率: 82.8988 cm^3
• 极化性: 31.370485 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.14
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5