3-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]sulfamoyl}-N-phenylbenzamide

• ChemBase编号: 448841
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](COC)CCC1)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NS(=O)(=O)c1cccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H24N2O4S/c1-26-14-16-8-6-12-19(16)22-27(24,25)18-11-5-7-15(13-18)20(23)21-17-9-3-2-4-10-17/h2-5,7,9-11,13,16,19,22H,6,8,12,14H2,1H3,(H,21,23)/t16-,19-/m1/s1
• InChIKey: JXJDYKSJTIIGSC-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]sulfamoyl}-N-phenylbenzamide
• IUPAC传统名: 3-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]sulfamoyl}-N-phenylbenzamide
• 别名: 3-({[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]amino}sulfonyl)-N-phenylbenzamide

理论计算性质

Provided by Chembridge

• LOG S: -4.33
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.69

JChem

• 摩尔折射率: 106.112 cm^3
• 极化性: 41.07244 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.8520155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8624997
• LogD (pH = 7.4): 2.8611605
• Log P: 2.8625169