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

• ChemBase编号: 709460
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: N1(C(CN(C(=O)c2c(cco2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1occc1C)C
• InChI: InChI=1S/C21H25FN2O3/c1-14(2)18-13-23(21(26)20-15(3)9-11-27-20)10-8-19(25)24(18)12-16-4-6-17(22)7-5-16/h4-7,9,11,14,18H,8,10,12-13H2,1-3H3
• InChIKey: LLGMKOHJWSMGEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(3-methylfuran-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(3-methylfuran-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(3-methyl-2-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): 3.200032
• LogD (pH = 7.4): 3.2000322
• Log P: 3.2000322
• 摩尔折射率: 101.0359 cm^3
• 极化性: 38.137543 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: 3.29
• LOG S: -4.72
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4