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

• ChemBase编号: 605432
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N1CCN(C(=O)c2occc2)CCC1)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: N#Cc1ccc(c(c1)CC)NC(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H22N4O3/c1-2-16-13-15(14-21)6-7-17(16)22-20(26)24-9-4-8-23(10-11-24)19(25)18-5-3-12-27-18/h3,5-7,12-13H,2,4,8-11H2,1H3,(H,22,26)
• InChIKey: QXMZEEQLORFQQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.222885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1872437
• LogD (pH = 7.4): 2.1872432
• Log P: 2.1872437
• 摩尔折射率: 103.003 cm^3
• 极化性: 37.748196 Å^3
• 极化表面积: 89.58 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.01
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 3