N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 748649
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N(C1CC1)(C(=O)CSc1ncccc1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC1)CSc1ccccn1
• InChI: InChI=1S/C22H26N2O2S/c25-22(16-27-21-6-1-2-13-23-21)24(19-9-10-19)14-17-7-11-20(12-8-17)26-15-18-4-3-5-18/h1-2,6-8,11-13,18-19H,3-5,9-10,14-16H2
• InChIKey: JEWHWMPFYASDMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.709513
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.039972
• LogD (pH = 7.4): 4.0427833
• Log P: 4.0428195
• 摩尔折射率: 109.6513 cm^3
• 极化性: 42.767445 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.09
• LOG S: -5.07
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9