4-benzyl-3-ethyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 647810
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCN(CC1CC)Cc1cnc(nc1)COC)Cc1ccccc1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-3-19-15-24(13-18-11-22-20(16-27-2)23-12-18)10-9-21(26)25(19)14-17-7-5-4-6-8-17/h4-8,11-12,19H,3,9-10,13-16H2,1-2H3
• InChIKey: LRELRQPXKPXVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50732523
• LogD (pH = 7.4): 1.9333228
• Log P: 2.1073735
• 摩尔折射率: 106.3288 cm^3
• 极化性: 41.078865 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.12
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7