N-(isoquinolin-5-ylmethyl)-N-methyl-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 618700
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(cc(no1)C(C)C)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(C)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C18H19N3O2/c1-12(2)16-9-17(23-20-16)18(22)21(3)11-14-6-4-5-13-10-19-8-7-15(13)14/h4-10,12H,11H2,1-3H3
• InChIKey: FDYXGDGYZWHHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-(5-isoquinolinylmethyl)-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3173978
• LogD (pH = 7.4): 2.4253356
• Log P: 2.4269545
• 摩尔折射率: 88.9481 cm^3
• 极化性: 34.477913 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: 0.95
• LOG S: -2.27
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4