2-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 677352
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c12nc([nH]c1CCCNC2=O)CCN1CCOCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCN1CCOCC1
• InChI: InChI=1S/C13H20N4O2/c18-13-12-10(2-1-4-14-13)15-11(16-12)3-5-17-6-8-19-9-7-17/h1-9H2,(H,14,18)(H,15,16)
• InChIKey: DUMRCWLKJGPIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[2-(morpholin-4-yl)ethyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.832486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4925834
• LogD (pH = 7.4): -0.46233344
• Log P: -0.40343118
• 摩尔折射率: 72.2016 cm^3
• 极化性: 27.275606 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.15
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3