1-(4-chlorophenyl)-N-methyl-N-(pyrazin-2-ylmethyl)cyclobutane-1-carboxamide

• ChemBase编号: 682236
• 分子式: C17H18ClN3O
• 平均质量: 315.79732
• 单一同位素质量: 315.11383989
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCC1)N(Cc1nccnc1)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C17H18ClN3O/c1-21(12-15-11-19-9-10-20-15)16(22)17(7-2-8-17)13-3-5-14(18)6-4-13/h3-6,9-11H,2,7-8,12H2,1H3
• InChIKey: JLLUUPCLVFINGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-methyl-N-(pyrazin-2-ylmethyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-methyl-N-(pyrazin-2-ylmethyl)cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-methyl-N-(pyrazin-2-ylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.305889
• LogD (pH = 7.4): 2.3058918
• Log P: 2.3058918
• 摩尔折射率: 85.4369 cm^3
• 极化性: 33.360027 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.95
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4