1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(2-methylpropyl)-1,4-diazepan-5-one

• ChemBase编号: 426507
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C(=O)CCN(Cc2c(ccc(c2)OC)F)CC1)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(=O)N(CC1)CC(C)C)F
• InChI: InChI=1S/C17H25FN2O2/c1-13(2)11-20-9-8-19(7-6-17(20)21)12-14-10-15(22-3)4-5-16(14)18/h4-5,10,13H,6-9,11-12H2,1-3H3
• InChIKey: RAJGERVRLNSMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-4-isobutyl-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): 1.2467872
• LogD (pH = 7.4): 2.2710967
• Log P: 2.327857
• 摩尔折射率: 85.4551 cm^3
• 极化性: 32.925636 Å^3
• 极化表面积: 32.78 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: 3.41
• LOG S: -0.96
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3