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

• ChemBase编号: 376503
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)c(occ1)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1ccoc1C)C
• InChI: InChI=1S/C21H25FN2O3/c1-14(2)19-13-23(21(26)18-9-11-27-15(18)3)10-8-20(25)24(19)12-16-4-6-17(22)7-5-16/h4-7,9,11,14,19H,8,10,12-13H2,1-3H3
• InChIKey: GBRTYZDRFIYRBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9661708
• LogD (pH = 7.4): 2.966171
• Log P: 2.966171
• 摩尔折射率: 101.2669 cm^3
• 极化性: 38.136726 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.58
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4