N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-3-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 347347
• 分子式: C17H19NO5S
• 平均质量: 349.40146
• 单一同位素质量: 349.09839371
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2cc(c3oc(cc3)C)ccc2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1cccc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C17H19NO5S/c1-11-6-7-16(23-11)12-4-3-5-13(8-12)17(20)18(2)14-9-24(21,22)10-15(14)19/h3-8,14-15,19H,9-10H2,1-2H3/t14-,15-/m1/s1
• InChIKey: HYJFSLHUMCHMTF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-3-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-3-(5-methylfuran-2-yl)benzamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-3-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.695168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2680604
• LogD (pH = 7.4): 0.2680603
• Log P: 0.2680605
• 摩尔折射率: 88.8411 cm^3
• 极化性: 36.03461 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -1.97
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3