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

• ChemBase编号: 698696
• 分子式: C21H20F2N4O3
• 平均质量: 414.4053064
• 单一同位素质量: 414.15034696
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H20F2N4O3/c1-12-14-5-2-3-8-17(14)26-19(25-12)10-24-21(28)18-9-13(30-27-18)11-29-20-15(22)6-4-7-16(20)23/h4,6-7,9H,2-3,5,8,10-11H2,1H3,(H,24,28)
• InChIKey: WLCLTMFUJRBOJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.951038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3017526
• LogD (pH = 7.4): 3.3018763
• Log P: 3.3018892
• 摩尔折射率: 104.9267 cm^3
• 极化性: 38.663773 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.43
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6