(4-fluoro-7-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine

• ChemBase编号: 711009
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c12c(c(ccc1c1ncc(CN3CCN(CC3)C)cc1)F)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2F)c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C20H25FN4O/c1-24-6-8-25(9-7-24)13-14-2-5-19(23-12-14)16-3-4-18(21)17-10-15(11-22)26-20(16)17/h2-5,12,15H,6-11,13,22H2,1H3
• InChIKey: SROUAWAKYKWKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-fluoro-7-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• IUPAC传统名: (4-fluoro-7-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• 别名: 1-(4-fluoro-7-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-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): -3.759804
• LogD (pH = 7.4): -0.8998543
• Log P: 1.8648678
• 摩尔折射率: 100.8673 cm^3
• 极化性: 40.32568 Å^3
• 极化表面积: 54.62 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -0.73
• 极化表面积: 54.62 Å^2
• 可自由旋转的化学键: 4