4-[2-(4-fluorophenoxy)ethyl]-1-[(1-methyl-1H-indol-3-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 369809
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC(=O)N(CC1)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN(CCC1=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H26FN3O2/c1-25-16-18(21-4-2-3-5-22(21)25)17-26-11-10-23(28)27(13-12-26)14-15-29-20-8-6-19(24)7-9-20/h2-9,16H,10-15,17H2,1H3
• InChIKey: HJGKUWOGHLJDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)ethyl]-1-[(1-methyl-1H-indol-3-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(4-fluorophenoxy)ethyl]-1-[(1-methylindol-3-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-[2-(4-fluorophenoxy)ethyl]-1-[(1-methyl-1H-indol-3-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.122013286
• LogD (pH = 7.4): 1.7982403
• Log P: 3.207713
• 摩尔折射率: 111.7831 cm^3
• 极化性: 43.946377 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -3.56
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6