N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 545369
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c1(scc2c1CCCC2)C(=O)NCC1ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)CNC(=O)c1scc2c1CCCC2)C
• InChI: InChI=1S/C16H22N2O2S/c1-10(2)14-7-12(20-18-14)8-17-16(19)15-13-6-4-3-5-11(13)9-21-15/h9-10,12H,3-8H2,1-2H3,(H,17,19)
• InChIKey: WJPZHLAWMUKHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.861529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9689062
• LogD (pH = 7.4): 3.9764273
• Log P: 3.976524
• 摩尔折射率: 83.9469 cm^3
• 极化性: 31.906216 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.32
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 4