1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 652722
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1CCC(=O)N(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H26N2O3/c1-17-7-8-22-21(13-17)24(28)20(16-29-22)14-25-10-9-23(27)26(12-11-25)15-19-6-4-3-5-18(19)2/h3-8,13,16H,9-12,14-15H2,1-2H3
• InChIKey: HJEFHSSEMSEHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(6-methyl-4-oxochromen-3-yl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-(2-methylbenzyl)-1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.024112
• LogD (pH = 7.4): 3.311272
• Log P: 3.4282029
• 摩尔折射率: 114.2723 cm^3
• 极化性: 43.628178 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -0.32
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4