N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 707078
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N[C@H]([C@H](c2ccccc2)O)CO)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)NC(=O)c1ccc(o1)CN1CCN(CC1)C
• InChI: InChI=1S/C20H27N3O4/c1-22-9-11-23(12-10-22)13-16-7-8-18(27-16)20(26)21-17(14-24)19(25)15-5-3-2-4-6-15/h2-8,17,19,24-25H,9-14H2,1H3,(H,21,26)/t17-,19-/m0/s1
• InChIKey: MVAKXKBLAJTPQS-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• 别名: N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]-5-[(4-methylpiperazin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.547896
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9145826
• LogD (pH = 7.4): -0.20529087
• Log P: 0.28012952
• 摩尔折射率: 103.4319 cm^3
• 极化性: 39.769554 Å^3
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.08
• LOG S: -3.3
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 7