4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(pyridazine-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 612980
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(CN(C(=O)c2nnccc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1cccnn1)C
• InChI: InChI=1S/C20H23FN4O2/c1-14(2)18-13-24(20(27)17-4-3-10-22-23-17)11-9-19(26)25(18)12-15-5-7-16(21)8-6-15/h3-8,10,14,18H,9,11-13H2,1-2H3
• InChIKey: IOKPRWKJGSMMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(pyridazine-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(pyridazine-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(pyridazin-3-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8147705
• LogD (pH = 7.4): 1.8147721
• Log P: 1.8147721
• 摩尔折射率: 100.9382 cm^3
• 极化性: 37.72721 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.59
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4