4-benzyl-3-ethyl-1-(5-fluoro-1H-indole-2-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 478412
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C23H24FN3O2/c1-2-19-15-26(11-10-22(28)27(19)14-16-6-4-3-5-7-16)23(29)21-13-17-12-18(24)8-9-20(17)25-21/h3-9,12-13,19,25H,2,10-11,14-15H2,1H3
• InChIKey: NOQQIEFNAIQHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(5-fluoro-1H-indole-2-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(5-fluoro-1H-indole-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(5-fluoro-1H-indol-2-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.398905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2801542
• LogD (pH = 7.4): 3.2801507
• Log P: 3.2801545
• 摩尔折射率: 110.0962 cm^3
• 极化性: 42.822643 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: 2.15
• LOG S: -3.9
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4