N4-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 742890
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1cc(no1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc(c1)CNc1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C18H18FN5O/c19-12-5-3-4-11(8-12)16-9-13(25-24-16)10-21-17-14-6-1-2-7-15(14)22-18(20)23-17/h3-5,8-9H,1-2,6-7,10H2,(H3,20,21,22,23)
• InChIKey: GUSATCYCFLZDSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-{[3-(3-fluorophenyl)isoxazol-5-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.578423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7655841
• LogD (pH = 7.4): 3.0761874
• Log P: 3.4777987
• 摩尔折射率: 95.8471 cm^3
• 极化性: 35.326157 Å^3
• 极化表面积: 89.86 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: 2
• Log P: 3.36
• LOG S: -4.29
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 4