N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-hydroxy-N-methylpyrazine-2-carboxamide

• ChemBase编号: 537751
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: C(=O)(c1ncc(nc1)O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C15H15N3O4/c1-18(15(20)11-6-17-14(19)7-16-11)8-10-9-21-12-4-2-3-5-13(12)22-10/h2-7,10H,8-9H2,1H3,(H,17,19)
• InChIKey: POAWVTFWFOKQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-hydroxy-N-methylpyrazine-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-hydroxy-N-methylpyrazine-2-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-hydroxy-N-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.6969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8872292
• LogD (pH = 7.4): 0.88510185
• Log P: 0.8872564
• 摩尔折射率: 77.255 cm^3
• 极化性: 29.642876 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.7
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 3