N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(pyrazin-2-ylformamido)acetamide

• ChemBase编号: 226151
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C(=O)(c1nccnc1)NCC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)CNC(=O)c1nccnc1
• InChI: InChI=1S/C20H24N4O4/c1-27-16-4-2-15(3-5-16)20(6-10-28-11-7-20)14-24-18(25)13-23-19(26)17-12-21-8-9-22-17/h2-5,8-9,12H,6-7,10-11,13-14H2,1H3,(H,23,26)(H,24,25)
• InChIKey: JKPVOMPIIJLTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(pyrazin-2-ylformamido)acetamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(pyrazin-2-ylformamido)acetamide

登记号

• PubChem SID: 164282061
• PubChem CID: 71692123

理论计算性质

• Acid pKa: 13.440215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33129543
• LogD (pH = 7.4): -0.33129555
• Log P: -0.3312952
• 摩尔折射率: 102.4006 cm^3
• 极化性: 39.43518 Å^3
• 极化表面积: 102.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds