2-({5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}formamido)-N-(propan-2-yl)acetamide

• ChemBase编号: 774735
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1noc(c1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H20N4O4/c1-12(2)22-18(24)10-21-19(25)16-8-14(27-23-16)11-26-17-5-3-4-13-9-20-7-6-15(13)17/h3-9,12H,10-11H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: HHEYDFHCLHXGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}formamido)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-({5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}formamido)acetamide
• 别名: N-[2-(isopropylamino)-2-oxoethyl]-5-[(isoquinolin-5-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.126188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6827224
• LogD (pH = 7.4): 0.72409725
• Log P: 0.7246649
• 摩尔折射率: 98.3206 cm^3
• 极化性: 38.30588 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.28
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7