dimethyl(2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy}hex-5-en-1-yl)amine

• ChemBase编号: 784249
• 分子式: C17H24F3N3O
• 平均质量: 343.3871696
• 单一同位素质量: 343.18714706
• SMILES: c1(C(F)(F)F)nc(nc2c1CCCC2)OC(CN(C)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nc2CCCCc2c(n1)C(F)(F)F)CN(C)C
• InChI: InChI=1S/C17H24F3N3O/c1-4-5-8-12(11-23(2)3)24-16-21-14-10-7-6-9-13(14)15(22-16)17(18,19)20/h4,12H,1,5-11H2,2-3H3
• InChIKey: MWRXKYOOZJWWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy}hex-5-en-1-yl)amine
• IUPAC传统名: dimethyl(2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy}hex-5-en-1-yl)amine
• 别名: N,N-dimethyl-2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy}hex-5-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6423568
• LogD (pH = 7.4): 3.3313084
• Log P: 4.7036104
• 摩尔折射率: 87.9996 cm^3
• 极化性: 32.775524 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.67
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8