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

• ChemBase编号: 597387
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: N1(C(=O)CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)Cc1ccccc1F)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24FN3O2/c24-20-7-3-1-5-18(20)16-27-14-13-26(12-11-23(27)29)22(28)10-9-17-15-25-21-8-4-2-6-19(17)21/h1-8,15,25H,9-14,16H2
• InChIKey: XDRYAQITUYFRGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.84579
• LogD (pH = 7.4): 2.84579
• Log P: 2.84579
• 摩尔折射率: 109.9283 cm^3
• 极化性: 43.028633 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.07
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5