N-(3-cyano-4-ethoxyphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 546583
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H25N5O2/c1-2-28-20-5-4-19(14-18(20)15-22)24-21(27)26-11-3-10-25(12-13-26)16-17-6-8-23-9-7-17/h4-9,14H,2-3,10-13,16H2,1H3,(H,24,27)
• InChIKey: PNOMESAIGSTXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-ethoxyphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-ethoxyphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(3-cyano-4-ethoxyphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.641183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20656897
• LogD (pH = 7.4): 1.4353297
• Log P: 1.7938757
• 摩尔折射率: 109.6957 cm^3
• 极化性: 41.232014 Å^3
• 极化表面积: 81.49 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.6
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 5