N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide

• ChemBase编号: 356591
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN2CCN(c3cc(ccc3)C)CC2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C22H30N4O3/c1-16-4-3-5-19(10-16)26-8-6-25(7-9-26)13-22(27)23-21-15-28-14-18(21)12-20-11-17(2)24-29-20/h3-5,10-11,18,21H,6-9,12-15H2,1-2H3,(H,23,27)/t18-,21+/m1/s1
• InChIKey: XDDCFOUESAIJBL-NQIIRXRSSA-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]-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.662789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6771672
• LogD (pH = 7.4): 1.5209674
• Log P: 1.5554792
• 摩尔折射率: 113.1689 cm^3
• 极化性: 42.80791 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.87
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6