1-[(1-methyl-1H-indol-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 652041
• 分子式: C23H24F3N3O
• 平均质量: 415.4513696
• 单一同位素质量: 415.18714706
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC(=O)N(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1cccc(c1)C(F)(F)F)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H24F3N3O/c1-27-15-18(20-7-2-3-8-21(20)27)16-28-10-9-22(30)29(12-11-28)14-17-5-4-6-19(13-17)23(24,25)26/h2-8,13,15H,9-12,14,16H2,1H3
• InChIKey: QEQBDSKZUMGRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-indol-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[(1-methylindol-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(1-methyl-1H-indol-3-yl)methyl]-4-[3-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.90677905
• LogD (pH = 7.4): 2.5649061
• Log P: 4.023283
• 摩尔折射率: 111.6008 cm^3
• 极化性: 42.68731 Å^3
• 极化表面积: 28.48 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: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -2.49
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4