N-[(2-methylphenyl)methyl]-3-{[(2S)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide

• ChemBase编号: 864262
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(NC[C@H]1NCCC1)c1cc(C(=O)NCc2c(C)cccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC[C@@H]1CCCN1)NCc1ccccc1C
• InChI: InChI=1S/C20H25N3O3S/c1-15-6-2-3-7-17(15)13-22-20(24)16-8-4-10-19(12-16)27(25,26)23-14-18-9-5-11-21-18/h2-4,6-8,10,12,18,21,23H,5,9,11,13-14H2,1H3,(H,22,24)/t18-/m0/s1
• InChIKey: IUJSGJDIHWKTQA-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-3-{[(2S)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-3-{[(2S)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide
• 别名: N-(2-methylbenzyl)-3-({[(2S)-pyrrolidin-2-ylmethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.601782
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9969252
• LogD (pH = 7.4): -0.21891676
• Log P: 1.6679838
• 摩尔折射率: 106.6771 cm^3
• 极化性: 41.637 Å^3
• 极化表面积: 87.3 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: 4
• 质子供体: 3
• Log P: 2.61
• LOG S: -4.25
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6