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

• ChemBase编号: 849135
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(CN(c2nc(ccn2)OC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccnc(n1)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-14(2)17-13-24(20-22-10-8-18(23-20)27-3)11-9-19(26)25(17)12-15-4-6-16(21)7-5-15/h4-8,10,14,17H,9,11-13H2,1-3H3
• InChIKey: RVOHUTZODBCFKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.580561
• LogD (pH = 7.4): 3.6278377
• Log P: 3.6284776
• 摩尔折射率: 102.5476 cm^3
• 极化性: 38.527966 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 4.31
• LOG S: -5.6
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5