N-[2-(ethylsulfanyl)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 714395
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Nc1c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1NC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H26N4OS/c1-2-26-19-7-4-3-6-18(19)22-20(25)24-13-5-12-23(14-15-24)16-17-8-10-21-11-9-17/h3-4,6-11H,2,5,12-16H2,1H3,(H,22,25)
• InChIKey: BWTIMOBUXXGACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-[2-(ethylthio)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.444705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6376413
• LogD (pH = 7.4): 2.271895
• Log P: 2.61989
• 摩尔折射率: 110.319 cm^3
• 极化性: 41.7742 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.29
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5