N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 326148
• 分子式: C21H22N2O4S
• 平均质量: 398.47538
• 单一同位素质量: 398.13002819
• SMILES: S1(=O)(=O)CC(NC(=O)C2ON=C(C2)C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(C1ON=C(C1)C(c1ccccc1)c1ccccc1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H22N2O4S/c24-21(22-17-11-12-28(25,26)14-17)19-13-18(23-27-19)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,19-20H,11-14H2,(H,22,24)
• InChIKey: QAFRVUMDZLYMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-3-(diphenylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.552435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8277057
• LogD (pH = 7.4): 1.8299202
• Log P: 1.8299488
• 摩尔折射率: 105.1303 cm^3
• 极化性: 41.848724 Å^3
• 极化表面积: 84.83 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5