(3S)-4-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,3-dimethylpiperazin-2-one

• ChemBase编号: 338360
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: N1(C(=O)c2noc(c2)COc2c3c(cncc3)ccc2)[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN([C@H]1C)C(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H20N4O4/c1-13-19(25)23(2)8-9-24(13)20(26)17-10-15(28-22-17)12-27-18-5-3-4-14-11-21-7-6-16(14)18/h3-7,10-11,13H,8-9,12H2,1-2H3/t13-/m0/s1
• InChIKey: MBHGDKMSZUHBPV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,3-dimethylpiperazin-2-one
• 别名: (3S)-4-({5-[(5-isoquinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.661959
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7539309
• LogD (pH = 7.4): 0.79531294
• Log P: 0.7958734
• 摩尔折射率: 101.4715 cm^3
• 极化性: 39.421124 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.92
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4