1-(4-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 644642
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H20N4O4/c1-14(25)23-7-9-24(10-8-23)20(26)18-11-16(28-22-18)13-27-19-4-2-3-15-12-21-6-5-17(15)19/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: FVJJXLQEIMBNBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazin-1-yl)ethanone
• 别名: 5-({3-[(4-acetyl-1-piperazinyl)carbonyl]-5-isoxazolyl}methoxy)isoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31231266
• LogD (pH = 7.4): 0.3536947
• Log P: 0.3542552
• 摩尔折射率: 101.5677 cm^3
• 极化性: 39.42114 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: 0.59
• LOG S: -2.04
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4