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

• ChemBase编号: 353205
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)C(C)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C18H19N3O2/c1-12(2)17-9-16(20-23-17)18(22)21(3)11-14-6-4-5-13-10-19-8-7-15(13)14/h4-10,12H,11H2,1-3H3
• InChIKey: SEQNQDUNKASFRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4954114
• LogD (pH = 7.4): 2.6033492
• Log P: 2.604968
• 摩尔折射率: 89.051 cm^3
• 极化性: 34.480354 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: 1.15
• LOG S: -2.44
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4