4-benzyl-3-ethyl-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-5-one

• ChemBase编号: 707134
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2c(onc2C)ncn1)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C20H23N5O2/c1-3-16-12-24(19-18-14(2)23-27-20(18)22-13-21-19)10-9-17(26)25(16)11-15-7-5-4-6-8-15/h4-8,13,16H,3,9-12H2,1-2H3
• InChIKey: FGGNUONOGDUFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-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): 2.4783149
• LogD (pH = 7.4): 2.4818976
• Log P: 2.4819436
• 摩尔折射率: 103.7642 cm^3
• 极化性: 39.096855 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.35
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4