N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}adamantane-1-carboxamide

• ChemBase编号: 430443
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: C12(C(=O)NCC3Oc4c(cc(c5nc(cnc5C)C)cc4)C3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C26H31N3O2/c1-15-13-27-16(2)24(29-15)20-3-4-23-21(8-20)9-22(31-23)14-28-25(30)26-10-17-5-18(11-26)7-19(6-17)12-26/h3-4,8,13,17-19,22H,5-7,9-12,14H2,1-2H3,(H,28,30)
• InChIKey: XZMRMQGDWLERHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}adamantane-1-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}adamantane-1-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-adamantanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.233492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.400648
• LogD (pH = 7.4): 3.4006855
• Log P: 3.400686
• 摩尔折射率: 118.2726 cm^3
• 极化性: 47.771908 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -6.54
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4