(2S)-2-({4-[(diethylamino)methyl]-5-ethylfuran-2-yl}formamido)-4-methylpentanamide

• ChemBase编号: 768963
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: c1(cc(oc1CC)C(=O)N[C@H](C(=O)N)CC(C)C)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N[C@H](C(=O)N)CC(C)C)CC
• InChI: InChI=1S/C18H31N3O3/c1-6-15-13(11-21(7-2)8-3)10-16(24-15)18(23)20-14(17(19)22)9-12(4)5/h10,12,14H,6-9,11H2,1-5H3,(H2,19,22)(H,20,23)/t14-/m0/s1
• InChIKey: ZKNGSRDWVMRSNH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({4-[(diethylamino)methyl]-5-ethylfuran-2-yl}formamido)-4-methylpentanamide
• IUPAC传统名: (2S)-2-({4-[(diethylamino)methyl]-5-ethylfuran-2-yl}formamido)-4-methylpentanamide
• 别名: N-[(1S)-1-(aminocarbonyl)-3-methylbutyl]-4-[(diethylamino)methyl]-5-ethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.268988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6584483
• LogD (pH = 7.4): 1.1156865
• Log P: 1.9788203
• 摩尔折射率: 96.2119 cm^3
• 极化性: 36.63775 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.84
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 10