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

• ChemBase编号: 850238
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCn1c(ncc1)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)CCn1ccnc1C)C
• InChI: InChI=1S/C21H29FN4O/c1-16(2)20-15-24(12-13-25-11-9-23-17(25)3)10-8-21(27)26(20)14-18-4-6-19(22)7-5-18/h4-7,9,11,16,20H,8,10,12-15H2,1-3H3
• InChIKey: UXCDWAPLCVVHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): -0.86655957
• LogD (pH = 7.4): 1.3770807
• Log P: 2.575287
• 摩尔折射率: 105.0433 cm^3
• 极化性: 40.335365 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: 2.7
• LOG S: -4.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6