[7-(3-methoxypyrazin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 663927
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1c(nccn1)OC
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1nccnc1OC
• InChI: InChI=1S/C15H17N3O2/c1-9-5-10-7-11(8-16)20-14(10)12(6-9)13-15(19-2)18-4-3-17-13/h3-6,11H,7-8,16H2,1-2H3
• InChIKey: NNZPKEKWQDEFOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(3-methoxypyrazin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(3-methoxypyrazin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(3-methoxypyrazin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2993066
• LogD (pH = 7.4): -0.21397592
• Log P: 1.6661848
• 摩尔折射率: 75.7191 cm^3
• 极化性: 30.704727 Å^3
• 极化表面积: 70.26 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.61
• 极化表面积: 70.26 Å^2
• 可自由旋转的化学键: 3