N-(4-cyano-2-ethylphenyl)-4-cyclobutanecarbonyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 506295
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CCN(C(=O)C2CCC2)CCC1)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: N#Cc1ccc(c(c1)CC)NC(=O)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N4O2/c1-2-16-13-15(14-21)7-8-18(16)22-20(26)24-10-4-9-23(11-12-24)19(25)17-5-3-6-17/h7-8,13,17H,2-6,9-12H2,1H3,(H,22,26)
• InChIKey: CEMCUUBCQNIHFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2-ethylphenyl)-4-cyclobutanecarbonyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(4-cyano-2-ethylphenyl)-4-cyclobutanecarbonyl-1,4-diazepane-1-carboxamide
• 别名: N-(4-cyano-2-ethylphenyl)-4-(cyclobutylcarbonyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.222886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4971871
• LogD (pH = 7.4): 2.497187
• Log P: 2.4971876
• 摩尔折射率: 101.9418 cm^3
• 极化性: 38.1111 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.13
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 3