4-benzyl-3-ethyl-1-(4-methoxypyrimidin-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 526132
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc(ccn1)OC)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1nccc(n1)OC
• InChI: InChI=1S/C19H24N4O2/c1-3-16-14-22(19-20-11-9-17(21-19)25-2)12-10-18(24)23(16)13-15-7-5-4-6-8-15/h4-9,11,16H,3,10,12-14H2,1-2H3
• InChIKey: SFEQESPKYFCKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(4-methoxypyrimidin-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(4-methoxypyrimidin-2-yl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(4-methoxy-2-pyrimidinyl)-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): 3.0728757
• LogD (pH = 7.4): 3.1201627
• Log P: 3.1208026
• 摩尔折射率: 97.8596 cm^3
• 极化性: 37.003765 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.02
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5