N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 713356
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)Cn1c(=O)nccc1)CCCCCC2
• Canonical SMILES: O=C(Cn1cccnc1=O)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C21H24N4O2/c26-20(14-25-11-5-10-22-21(25)27)23-13-15-8-9-19-17(12-15)16-6-3-1-2-4-7-18(16)24-19/h5,8-12,24H,1-4,6-7,13-14H2,(H,23,26)
• InChIKey: IVHXWBKJBLNUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.396982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4007065
• LogD (pH = 7.4): 2.4007068
• Log P: 2.4007068
• 摩尔折射率: 105.1938 cm^3
• 极化性: 40.75309 Å^3
• 极化表面积: 77.56 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.22
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4