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

• ChemBase编号: 621184
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(CN(C(=O)c2ncc(nc2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1cnc(cn1)C)C
• InChI: InChI=1S/C21H25FN4O2/c1-14(2)19-13-25(21(28)18-11-23-15(3)10-24-18)9-8-20(27)26(19)12-16-4-6-17(22)7-5-16/h4-7,10-11,14,19H,8-9,12-13H2,1-3H3
• InChIKey: PCPOWNUSTLOHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(5-methylpyrazin-2-yl)carbonyl]-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): 1.7082382
• LogD (pH = 7.4): 1.7082398
• Log P: 1.7082398
• 摩尔折射率: 103.5095 cm^3
• 极化性: 39.478977 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: 1.75
• LOG S: -3.5
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4