{5-methyl-7-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 826748
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(c3nc(C(=O)N4CCCC4)cnc3)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H22N4O2/c1-12-6-13-8-14(9-20)25-18(13)15(7-12)16-10-21-11-17(22-16)19(24)23-4-2-3-5-23/h6-7,10-11,14H,2-5,8-9,20H2,1H3
• InChIKey: UUUJAGTWEVBSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-methyl-7-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-methyl-7-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-methyl-7-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6464523
• LogD (pH = 7.4): -0.561122
• Log P: 1.3190387
• 摩尔折射率: 94.9832 cm^3
• 极化性: 37.652504 Å^3
• 极化表面积: 81.34 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: 0.48
• LOG S: -2.08
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3