2-{[(2-chlorophenyl)methyl]sulfanyl}-N-cyclopropyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 652390
• 分子式: C18H19ClN2OS
• 平均质量: 346.87426
• 单一同位素质量: 346.09066192
• SMILES: N(C1CC1)(C(=O)CSCc1c(Cl)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccnc1)CSCc1ccccc1Cl
• InChI: InChI=1S/C18H19ClN2OS/c19-17-6-2-1-5-15(17)12-23-13-18(22)21(16-7-8-16)11-14-4-3-9-20-10-14/h1-6,9-10,16H,7-8,11-13H2
• InChIKey: FPICUWWFYRVAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-cyclopropyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-cyclopropyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-cyclopropyl-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1554804
• LogD (pH = 7.4): 3.226734
• Log P: 3.2277434
• 摩尔折射率: 95.873 cm^3
• 极化性: 37.318333 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.19
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7