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

• ChemBase编号: 557254
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: N1(C(=O)CCN(Cc2n(ccn2)CC)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCn1ccnc1CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4O/c1-4-25-12-10-23-20(25)15-24-11-9-21(27)26(19(14-24)16(2)3)13-17-5-7-18(22)8-6-17/h5-8,10,12,16,19H,4,9,11,13-15H2,1-3H3
• InChIKey: JGQGZFAYEBNKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5248106
• LogD (pH = 7.4): 2.6946535
• Log P: 2.804949
• 摩尔折射率: 105.2018 cm^3
• 极化性: 40.40959 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6