N-(2-{[(3-chlorophenyl)methyl]sulfanyl}phenyl)-3-methoxypyrrolidine-1-carboxamide

• ChemBase编号: 631604
• 分子式: C19H21ClN2O2S
• 平均质量: 376.90024
• 单一同位素质量: 376.1012266
• SMILES: C(=O)(N1CC(CC1)OC)Nc1c(SCc2cc(Cl)ccc2)cccc1
• Canonical SMILES: COC1CCN(C1)C(=O)Nc1ccccc1SCc1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN2O2S/c1-24-16-9-10-22(12-16)19(23)21-17-7-2-3-8-18(17)25-13-14-5-4-6-15(20)11-14/h2-8,11,16H,9-10,12-13H2,1H3,(H,21,23)
• InChIKey: WHVWWDWLWLHYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}phenyl)-3-methoxypyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}phenyl)-3-methoxypyrrolidine-1-carboxamide
• 别名: N-{2-[(3-chlorobenzyl)thio]phenyl}-3-methoxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.423896
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.078946
• LogD (pH = 7.4): 4.0789423
• Log P: 4.078946
• 摩尔折射率: 105.2267 cm^3
• 极化性: 40.018875 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.97
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5