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

• ChemBase编号: 636444
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: N1(C(CN(C(=O)c2ncc(nc2)O)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C20H23FN4O3/c1-13(2)17-12-24(20(28)16-9-23-18(26)10-22-16)8-7-19(27)25(17)11-14-3-5-15(21)6-4-14/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3,(H,23,26)
• InChIKey: YLXCITWDCTVJMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.694548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8677343
• LogD (pH = 7.4): 1.8655956
• Log P: 1.8677619
• 摩尔折射率: 101.2124 cm^3
• 极化性: 38.36886 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.82
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4