2-{[(4-phenyloxan-4-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 793948
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N(C(=O)CNCC1(c2ccccc2)CCOCC1)c1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c23-17(22-16-12-19-8-9-21-16)13-20-14-18(6-10-24-11-7-18)15-4-2-1-3-5-15/h1-5,8-9,12,20H,6-7,10-11,13-14H2,(H,21,22,23)
• InChIKey: JZDFSPAQDMOWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-phenyloxan-4-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[(4-phenyloxan-4-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.340928
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0707886
• LogD (pH = 7.4): -0.440699
• Log P: 0.8121111
• 摩尔折射率: 92.8416 cm^3
• 极化性: 35.47478 Å^3
• 极化表面积: 76.14 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.49
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6