4-[2-(benzenesulfonyl)ethyl]-1-{[3-(2-methylphenyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 762653
• 分子式: C27H30N2O3S
• 平均质量: 462.6037
• 单一同位素质量: 462.19771383
• SMILES: S(=O)(=O)(CCN1C(=O)CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C1CCN(CCN1CCS(=O)(=O)c1ccccc1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C27H30N2O3S/c1-22-8-5-6-13-26(22)24-10-7-9-23(20-24)21-28-15-14-27(30)29(17-16-28)18-19-33(31,32)25-11-3-2-4-12-25/h2-13,20H,14-19,21H2,1H3
• InChIKey: CQEXGCRCQSUIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(benzenesulfonyl)ethyl]-1-{[3-(2-methylphenyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(benzenesulfonyl)ethyl]-1-{[3-(2-methylphenyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(2'-methyl-3-biphenylyl)methyl]-4-[2-(phenylsulfonyl)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 19.110512
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.358716
• LogD (pH = 7.4): 4.032283
• Log P: 4.0533886
• 摩尔折射率: 132.8047 cm^3
• 极化性: 53.53249 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -3.2
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7