N-{1-[(2-fluorophenyl)methyl]azepan-4-yl}-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide

• ChemBase编号: 609294
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1(nc(ccc1=O)C)CC(=O)NC1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Cn1nc(C)ccc1=O)NC1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-15-8-9-20(27)25(23-15)14-19(26)22-17-6-4-11-24(12-10-17)13-16-5-2-3-7-18(16)21/h2-3,5,7-9,17H,4,6,10-14H2,1H3,(H,22,26)
• InChIKey: OJUPIPNMHJKWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]azepan-4-yl}-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]azepan-4-yl}-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
• 别名: N-[1-(2-fluorobenzyl)-4-azepanyl]-2-(3-methyl-6-oxo-1(6H)-pyridazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.693899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4241686
• LogD (pH = 7.4): 0.34983212
• Log P: 1.2328391
• 摩尔折射率: 103.0623 cm^3
• 极化性: 38.757057 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.38
• LOG S: -2.24
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5