N-cyclopropyl-5-[(isoquinolin-5-yloxy)methyl]-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 444914
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N(C2CC2)CC(C)C)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CC(CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)C1CC1)C
• InChI: InChI=1S/C21H23N3O3/c1-14(2)12-24(16-6-7-16)21(25)19-10-17(27-23-19)13-26-20-5-3-4-15-11-22-9-8-18(15)20/h3-5,8-11,14,16H,6-7,12-13H2,1-2H3
• InChIKey: HUZDQQMIFNWDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(isoquinolin-5-yloxy)methyl]-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(isoquinolin-5-yloxy)methyl]-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-cyclopropyl-N-isobutyl-5-[(isoquinolin-5-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9481666
• LogD (pH = 7.4): 2.9895484
• Log P: 2.990109
• 摩尔折射率: 102.2018 cm^3
• 极化性: 40.031162 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7