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

• ChemBase编号: 520529
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: O1c2c(cc(Oc3c(CN4CCN(CC4)C)cccc3)cc2)CC1CN
• Canonical SMILES: NCC1Cc2c(O1)ccc(c2)Oc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C21H27N3O2/c1-23-8-10-24(11-9-23)15-16-4-2-3-5-20(16)25-18-6-7-21-17(12-18)13-19(14-22)26-21/h2-7,12,19H,8-11,13-15,22H2,1H3
• InChIKey: GCZQLTSYEHFUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• IUPAC传统名: (5-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• 别名: 1-(5-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}-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): -3.1349998
• LogD (pH = 7.4): -0.27657804
• Log P: 2.40705
• 摩尔折射率: 104.2844 cm^3
• 极化性: 40.961082 Å^3
• 极化表面积: 50.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.85
• 极化表面积: 50.96 Å^2
• 可自由旋转的化学键: 5