N-({2-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]phenyl}methyl)propanamide

• ChemBase编号: 647161
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: c12c(cc(cc2F)c2c(CNC(=O)CC)cccc2)CC(O1)CN
• Canonical SMILES: CCC(=O)NCc1ccccc1c1cc(F)c2c(c1)CC(O2)CN
• InChI: InChI=1S/C19H21FN2O2/c1-2-18(23)22-11-12-5-3-4-6-16(12)13-7-14-8-15(10-21)24-19(14)17(20)9-13/h3-7,9,15H,2,8,10-11,21H2,1H3,(H,22,23)
• InChIKey: ODIZMRQWBNTVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]phenyl}methyl)propanamide
• IUPAC传统名: N-({2-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]phenyl}methyl)propanamide
• 别名: N-{2-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]benzyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.899181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41215807
• LogD (pH = 7.4): 0.67321676
• Log P: 2.5533245
• 摩尔折射率: 91.3475 cm^3
• 极化性: 36.40932 Å^3
• 极化表面积: 64.35 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.1
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5