N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 364074
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)c1noc(c1)COc1cccc2c1ccnc2)(CC=C)O
• InChI: InChI=1S/C22H23N3O4/c1-3-9-22(27,10-4-2)15-24-21(26)19-12-17(29-25-19)14-28-20-7-5-6-16-13-23-11-8-18(16)20/h3-8,11-13,27H,1-2,9-10,14-15H2,(H,24,26)
• InChIKey: WMVSSTJEABOHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.142832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3478785
• LogD (pH = 7.4): 2.3892536
• Log P: 2.389821
• 摩尔折射率: 110.0372 cm^3
• 极化性: 42.738968 Å^3
• 极化表面积: 97.48 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: 6
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.95
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 10