4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 744128
• 分子式: C24H33FN4O3
• 平均质量: 444.5422232
• 单一同位素质量: 444.25366916
• SMILES: N1(C(=O)CN(C(=O)CCn2c(ncc2)CC)CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC(OCc2ccccc2F)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C24H33FN4O3/c1-4-22-26-10-12-27(22)11-9-23(30)29-15-20(14-28(13-18(2)3)24(31)16-29)32-17-19-7-5-6-8-21(19)25/h5-8,10,12,18,20H,4,9,11,13-17H2,1-3H3
• InChIKey: LBXXFRUEWNLMIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-6-[(2-fluorobenzyl)oxy]-1-isobutyl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.446135
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3346407
• LogD (pH = 7.4): 2.1316557
• Log P: 2.3285956
• 摩尔折射率: 120.3948 cm^3
• 极化性: 46.348568 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.0
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7