1-{[3-(benzyloxy)phenyl]methyl}-4-(2-methoxyethyl)-1,4-diazepan-5-one

• ChemBase编号: 557595
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(=O)N(CCN(CC1)Cc1cc(OCc2ccccc2)ccc1)CCOC
• Canonical SMILES: COCCN1CCN(CCC1=O)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-26-15-14-24-13-12-23(11-10-22(24)25)17-20-8-5-9-21(16-20)27-18-19-6-3-2-4-7-19/h2-9,16H,10-15,17-18H2,1H3
• InChIKey: XGLJKSSRJGMLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(benzyloxy)phenyl]methyl}-4-(2-methoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{[3-(benzyloxy)phenyl]methyl}-4-(2-methoxyethyl)-1,4-diazepan-5-one
• 别名: 1-[3-(benzyloxy)benzyl]-4-(2-methoxyethyl)-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): 0.13708751
• LogD (pH = 7.4): 1.9027969
• Log P: 2.6183496
• 摩尔折射率: 107.1506 cm^3
• 极化性: 41.707462 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.63
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7