3-({[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 538565
• 分子式: C14H18F3N3O2S
• 平均质量: 349.3718296
• 单一同位素质量: 349.10718249
• SMILES: S1(=O)(=O)CC(CNc2nc(C(F)(F)F)c3c(n2)CCCC3)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)CNc1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N3O2S/c15-14(16,17)12-10-3-1-2-4-11(10)19-13(20-12)18-7-9-5-6-23(21,22)8-9/h9H,1-8H2,(H,18,19,20)
• InChIKey: HQGRLMRBAMTSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 16.085583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6873616
• LogD (pH = 7.4): 1.6887826
• Log P: 1.6888007
• 摩尔折射率: 81.4704 cm^3
• 极化性: 30.11416 Å^3
• 极化表面积: 71.95 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: 1
• Log P: 1.35
• LOG S: -2.9
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3