N-ethyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 627218
• 分子式: C16H21F3N4O
• 平均质量: 342.3593496
• 单一同位素质量: 342.16674597
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4O/c1-2-20-14(24)10-7-8-23(9-10)15-21-12-6-4-3-5-11(12)13(22-15)16(17,18)19/h10H,2-9H2,1H3,(H,20,24)
• InChIKey: NZOJNHDQQHVJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.765925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9835043
• LogD (pH = 7.4): 2.9844134
• Log P: 2.984425
• 摩尔折射率: 84.8514 cm^3
• 极化性: 30.725378 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.04
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3