N-[(4-fluorophenyl)methyl]-4-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxamide

• ChemBase编号: 588277
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: N1(c2cc(C(=O)NCc3ccc(F)cc3)ncc2)CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)c1ccnc(c1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O2/c19-14-3-1-13(2-4-14)12-22-18(25)16-11-15(5-7-20-16)23-9-6-17(24)21-8-10-23/h1-5,7,11H,6,8-10,12H2,(H,21,24)(H,22,25)
• InChIKey: IUHHBNPWJNFWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-4-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-4-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxamide
• 别名: N-(4-fluorobenzyl)-4-(5-oxo-1,4-diazepan-1-yl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.816531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0891172
• LogD (pH = 7.4): 1.1503185
• Log P: 1.1511636
• 摩尔折射率: 92.2957 cm^3
• 极化性: 34.23329 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: -1.74
• LOG S: -1.52
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4