N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-4,4,4-trifluorobutanamide

• ChemBase编号: 783562
• 分子式: C18H25F3N4O2
• 平均质量: 386.4119096
• 单一同位素质量: 386.19296072
• SMILES: c1(nc2c(C(NC(=O)CCC(F)(F)F)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1)CCC(F)(F)F
• InChI: InChI=1S/C18H25F3N4O2/c1-17(2)9-13(23-15(26)3-4-18(19,20)21)12-11-22-16(24-14(12)10-17)25-5-7-27-8-6-25/h11,13H,3-10H2,1-2H3,(H,23,26)
• InChIKey: GWJSZQOPXSCDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-4,4,4-trifluorobutanamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-4,4,4-trifluorobutanamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 12.736451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3429701
• LogD (pH = 7.4): 2.347659
• Log P: 2.347721
• 摩尔折射率: 94.8815 cm^3
• 极化性: 35.190697 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -5.11
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4