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

• ChemBase编号: 421394
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N(C2CCCCC2)C)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)C1CCCCC1
• InChI: InChI=1S/C21H23N3O3/c1-24(16-7-3-2-4-8-16)21(25)19-12-17(27-23-19)14-26-20-9-5-6-15-13-22-11-10-18(15)20/h5-6,9-13,16H,2-4,7-8,14H2,1H3
• InChIKey: QLVOIOQQGLIEFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-[(isoquinolin-5-yloxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclohexyl-5-[(isoquinolin-5-yloxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-cyclohexyl-5-[(5-isoquinolinyloxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0375693
• LogD (pH = 7.4): 3.0789514
• Log P: 3.079512
• 摩尔折射率: 102.2606 cm^3
• 极化性: 40.03117 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.53
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5