N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 850975
• 分子式: C21H22N2O4S
• 平均质量: 398.47538
• 单一同位素质量: 398.13002819
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cc3nc(oc3cc2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H22N2O4S/c24-21(22-13-16-10-11-28(25,26)14-16)17-7-8-19-18(12-17)23-20(27-19)9-6-15-4-2-1-3-5-15/h1-5,7-8,12,16H,6,9-11,13-14H2,(H,22,24)
• InChIKey: SFCXKFPGMIOVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.498744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6937854
• LogD (pH = 7.4): 1.6937871
• Log P: 1.6937871
• 摩尔折射率: 106.41 cm^3
• 极化性: 42.43728 Å^3
• 极化表面积: 89.27 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -5.1
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6