2-ethyl-N-(isoquinolin-5-ylmethyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 604481
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1cccc2c1ccnc2)C)C
• InChI: InChI=1S/C18H19N3O2/c1-4-16-20-12(2)17(23-16)18(22)21(3)11-14-7-5-6-13-10-19-9-8-15(13)14/h5-10H,4,11H2,1-3H3
• InChIKey: DBITWUCAUKYBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(isoquinolin-5-ylmethyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(isoquinolin-5-ylmethyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-(5-isoquinolinylmethyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4748223
• LogD (pH = 7.4): 1.5827601
• Log P: 1.584379
• 摩尔折射率: 88.0817 cm^3
• 极化性: 34.39996 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -1.9
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4