N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 581101
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H28N4O4/c1-14-9-17(28-22-14)10-15-12-26-13-18(15)21-20(25)19-4-3-16(27-19)11-24-7-5-23(2)6-8-24/h3-4,9,15,18H,5-8,10-13H2,1-2H3,(H,21,25)/t15-,18+/m1/s1
• InChIKey: IXBQNACHKTVLNX-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5-[(4-methylpiperazin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.990901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1595554
• LogD (pH = 7.4): -0.45023024
• Log P: 0.035258077
• 摩尔折射率: 105.6818 cm^3
• 极化性: 39.96464 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.51
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6