1-[5-(methoxymethyl)furan-2-carbonyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 557344
• 分子式: C20H21F3N2O4
• 平均质量: 410.3869496
• 单一同位素质量: 410.14534182
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3c(C(F)(F)F)cccc3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O4/c1-28-13-15-6-7-17(29-15)19(27)24-9-8-18(26)25(11-10-24)12-14-4-2-3-5-16(14)20(21,22)23/h2-7H,8-13H2,1H3
• InChIKey: GULRXNHRFRNVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[5-(methoxymethyl)-2-furoyl]-4-[2-(trifluoromethyl)benzyl]-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): 1.9134649
• LogD (pH = 7.4): 1.9134649
• Log P: 1.913465
• 摩尔折射率: 99.7822 cm^3
• 极化性: 36.74913 Å^3
• 极化表面积: 62.99 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: 2.18
• LOG S: -2.73
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4