4-benzyl-3-ethyl-1-(6-methoxypyrimidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 778658
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CCN(c2cc(ncn2)OC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1ncnc(c1)OC
• InChI: InChI=1S/C19H24N4O2/c1-3-16-13-22(17-11-18(25-2)21-14-20-17)10-9-19(24)23(16)12-15-7-5-4-6-8-15/h4-8,11,14,16H,3,9-10,12-13H2,1-2H3
• InChIKey: IHTIUYIMBPGMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(6-methoxypyrimidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(6-methoxypyrimidin-4-yl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(6-methoxypyrimidin-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): 2.9688237
• LogD (pH = 7.4): 3.035552
• Log P: 3.0364742
• 摩尔折射率: 98.2271 cm^3
• 极化性: 36.999474 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: 2.69
• LOG S: -3.98
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5