5-ethyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 437748
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(C(=O)NC2c3c(nc(nc3)c3cnccc3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C19H19N5O2/c1-2-16-17(22-11-26-16)19(25)24-15-7-3-6-14-13(15)10-21-18(23-14)12-5-4-8-20-9-12/h4-5,8-11,15H,2-3,6-7H2,1H3,(H,24,25)
• InChIKey: PHAOIUMUCJFKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.214877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7645259
• LogD (pH = 7.4): 1.7731371
• Log P: 1.7732482
• 摩尔折射率: 106.3333 cm^3
• 极化性: 36.510597 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.14
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 3