2,2-dimethyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide

• ChemBase编号: 613493
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c(OC(C2)CNC(=O)C2CC(OCC2)(C)C)ccc(c1)c1nccnc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C21H25N3O3/c1-21(2)11-15(5-8-26-21)20(25)24-12-17-10-16-9-14(3-4-19(16)27-17)18-13-22-6-7-23-18/h3-4,6-7,9,13,15,17H,5,8,10-12H2,1-2H3,(H,24,25)
• InChIKey: RZHTXOMHYUYYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• 别名: 2,2-dimethyl-N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.208161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6529746
• LogD (pH = 7.4): 1.6529812
• Log P: 1.6529813
• 摩尔折射率: 101.1527 cm^3
• 极化性: 40.85688 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.57
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4