methyl 4-({5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate

• ChemBase编号: 464436
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C19H19N3O5/c1-25-18(23)6-3-8-21-19(24)16-10-14(27-22-16)12-26-17-5-2-4-13-11-20-9-7-15(13)17/h2,4-5,7,9-11H,3,6,8,12H2,1H3,(H,21,24)
• InChIKey: HKKXPCYTSSAPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate
• IUPAC传统名: methyl 4-({5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate
• 别名: methyl 4-[({5-[(5-isoquinolinyloxy)methyl]-3-isoxazolyl}carbonyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 12.180343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.164174
• LogD (pH = 7.4): 1.2055496
• Log P: 1.2061166
• 摩尔折射率: 96.6578 cm^3
• 极化性: 37.873425 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.81
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 8