1-benzyl-5-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}azepan-2-one

• ChemBase编号: 651540
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC1CCN(C(=O)CC1)Cc1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC1CCC(=O)N(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-16-14-17(2)25(21(27)23-16)13-11-22-19-8-9-20(26)24(12-10-19)15-18-6-4-3-5-7-18/h3-7,14,19,22H,8-13,15H2,1-2H3
• InChIKey: MUWDQZNAZDBTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}azepan-2-one
• IUPAC传统名: 1-benzyl-5-{[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]amino}azepan-2-one
• 别名: 1-benzyl-5-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}azepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1906793
• LogD (pH = 7.4): -1.1259792
• Log P: 0.9877558
• 摩尔折射率: 107.3293 cm^3
• 极化性: 40.92046 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.65
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6