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

• ChemBase编号: 685548
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC(CC(=O)OCC)CC(C)C
• Canonical SMILES: CCOC(=O)CC(NC(=O)c1noc(c1)COc1cccc2c1ccnc2)CC(C)C
• InChI: InChI=1S/C23H27N3O5/c1-4-29-22(27)11-17(10-15(2)3)25-23(28)20-12-18(31-26-20)14-30-21-7-5-6-16-13-24-9-8-19(16)21/h5-9,12-13,15,17H,4,10-11,14H2,1-3H3,(H,25,28)
• InChIKey: JEFZAPDYQVPVIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.295486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9030058
• LogD (pH = 7.4): 2.9443831
• Log P: 2.9449484
• 摩尔折射率: 114.7438 cm^3
• 极化性: 45.220535 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.02
• LOG S: -6.04
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 8