N-[(4-fluorophenyl)methyl]-2,7-dioxo-N-(pyridin-4-ylmethyl)-1,3-diazepane-4-carboxamide

• ChemBase编号: 863462
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: C1(=O)NC(=O)CCC(C(=O)N(Cc2ccc(F)cc2)Cc2ccncc2)N1
• Canonical SMILES: O=C1CCC(NC(=O)N1)C(=O)N(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C19H19FN4O3/c20-15-3-1-13(2-4-15)11-24(12-14-7-9-21-10-8-14)18(26)16-5-6-17(25)23-19(27)22-16/h1-4,7-10,16H,5-6,11-12H2,(H2,22,23,25,27)
• InChIKey: LWGSADGRSGOHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2,7-dioxo-N-(pyridin-4-ylmethyl)-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2,7-dioxo-N-(pyridin-4-ylmethyl)-1,3-diazepane-4-carboxamide
• 别名: N-(4-fluorobenzyl)-2,7-dioxo-N-(pyridin-4-ylmethyl)-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.093652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6701769
• LogD (pH = 7.4): 0.7780716
• Log P: 0.7797783
• 摩尔折射率: 95.2307 cm^3
• 极化性: 36.384815 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.14
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5