N-[4-(ethylsulfanyl)phenyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 735417
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Nc1ccc(SCC)cc1
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H26N4OS/c1-3-26-18-7-5-17(6-8-18)22-20(25)24-12-4-11-23(13-14-24)19-9-10-21-15-16(19)2/h5-10,15H,3-4,11-14H2,1-2H3,(H,22,25)
• InChIKey: SPQNVSRBAYIHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(ethylsulfanyl)phenyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[4-(ethylsulfanyl)phenyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-[4-(ethylthio)phenyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.449341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3154926
• LogD (pH = 7.4): 2.3756917
• Log P: 3.2999585
• 摩尔折射率: 111.2461 cm^3
• 极化性: 41.301636 Å^3
• 极化表面积: 48.47 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: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.42
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4