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

• ChemBase编号: 820753
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)CCN(Cc2ccc(cc2)OCCO)CC1)Cc1c(C)cccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2O3/c1-18-4-2-3-5-20(18)17-24-13-12-23(11-10-22(24)26)16-19-6-8-21(9-7-19)27-15-14-25/h2-9,25H,10-17H2,1H3
• InChIKey: UUIROGLJZSQXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[4-(2-hydroxyethoxy)benzyl]-4-(2-methylbenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5373331
• LogD (pH = 7.4): 2.1573558
• Log P: 2.4886444
• 摩尔折射率: 107.4406 cm^3
• 极化性: 41.55815 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.96
• LOG S: -2.4
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7