4-[(2-methylphenyl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 491809
• 分子式: C20H21F3N2O
• 平均质量: 362.3887496
• 单一同位素质量: 362.16059796
• SMILES: c1(c(c(ccc1F)F)F)CN1CCC(=O)N(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C20H21F3N2O/c1-14-4-2-3-5-15(14)12-25-11-10-24(9-8-19(25)26)13-16-17(21)6-7-18(22)20(16)23/h2-7H,8-13H2,1H3
• InChIKey: QGTMRDMNKKTJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-(2-methylbenzyl)-1-(2,3,6-trifluorobenzyl)-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): 2.957129
• LogD (pH = 7.4): 3.735821
• Log P: 3.7645235
• 摩尔折射率: 95.3343 cm^3
• 极化性: 35.610825 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 4.27
• LOG S: -1.01
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4