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

• ChemBase编号: 445498
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1c(N2CCCC2)nccn1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1nccnc1N1CCCC1
• InChI: InChI=1S/C18H22N4O/c1-12-8-13-10-14(11-19)23-17(13)15(9-12)16-18(21-5-4-20-16)22-6-2-3-7-22/h4-5,8-9,14H,2-3,6-7,10-11,19H2,1H3
• InChIKey: LCLDVKPFIKRZLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-methyl-7-[3-(pyrrolidin-1-yl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-methyl-7-[3-(pyrrolidin-1-yl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: 1-[5-methyl-7-(3-pyrrolidin-1-ylpyrazin-2-yl)-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): -0.6278531
• LogD (pH = 7.4): 0.45753592
• Log P: 2.3376975
• 摩尔折射率: 91.2255 cm^3
• 极化性: 35.966305 Å^3
• 极化表面积: 64.27 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.25
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3