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

• ChemBase编号: 754686
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1(C(CN(C(=O)c2[nH]ccc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C20H24FN3O2/c1-14(2)18-13-23(20(26)17-4-3-10-22-17)11-9-19(25)24(18)12-15-5-7-16(21)8-6-15/h3-8,10,14,18,22H,9,11-13H2,1-2H3
• InChIKey: MJLBTHIIEDSFDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.757875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6262493
• LogD (pH = 7.4): 2.6262493
• Log P: 2.6262493
• 摩尔折射率: 98.2401 cm^3
• 极化性: 37.19448 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.68
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4