[5-chloro-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 602572
• 分子式: C15H16ClN3O
• 平均质量: 289.76004
• 单一同位素质量: 289.09818983
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CN)c1nc(cnc1C)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1nc(C)cnc1C
• InChI: InChI=1S/C15H16ClN3O/c1-8-7-18-9(2)14(19-8)13-5-11(16)3-10-4-12(6-17)20-15(10)13/h3,5,7,12H,4,6,17H2,1-2H3
• InChIKey: OTZSQLCFKHDNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-chloro-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [5-chloro-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[5-chloro-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3827455
• LogD (pH = 7.4): -0.29739863
• Log P: 1.5827621
• 摩尔折射率: 77.889 cm^3
• 极化性: 31.796282 Å^3
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.02
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2