N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 404355
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(=O)n(CC(=O)NCC(N2CCCCCC2)c2ccccc2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(16-24-14-8-11-21-20(24)26)22-15-18(17-9-4-3-5-10-17)23-12-6-1-2-7-13-23/h3-5,8-11,14,18H,1-2,6-7,12-13,15-16H2,(H,22,25)
• InChIKey: LOTGKJQVJJQFLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.470546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5873373
• LogD (pH = 7.4): 0.042771846
• Log P: 1.5698059
• 摩尔折射率: 101.8239 cm^3
• 极化性: 39.07841 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: 1.38
• LOG S: -2.96
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6