N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-3-{[(4-methylphenyl)methyl]amino}benzamide

• ChemBase编号: 533592
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2cc(NCc3ccc(cc3)C)ccc2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1cccc(c1)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C20H24N2O4S/c1-14-6-8-15(9-7-14)11-21-17-5-3-4-16(10-17)20(24)22(2)18-12-27(25,26)13-19(18)23/h3-10,18-19,21,23H,11-13H2,1-2H3/t18-,19-/m1/s1
• InChIKey: SKLQUPMZSNWZDF-RTBURBONSA-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-{[(4-methylphenyl)methyl]amino}benzamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-3-{[(4-methylphenyl)methyl]amino}benzamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-3-[(4-methylbenzyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.695168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0698879
• LogD (pH = 7.4): 1.0716767
• Log P: 1.0716999
• 摩尔折射率: 106.0119 cm^3
• 极化性: 40.78644 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 1.83
• LOG S: -3.6
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5