2-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2-dihydroquinazoline-4-carboxamide

• ChemBase编号: 358049
• 分子式: C25H18F3N3O4
• 平均质量: 481.4233296
• 单一同位素质量: 481.12494073
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)NCC1Oc2c(cc(c3cc(OC(F)(F)F)ccc3)cc2)C1
• Canonical SMILES: O=C(c1nc(=O)[nH]c2c1cccc2)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C25H18F3N3O4/c26-25(27,28)35-17-5-3-4-14(11-17)15-8-9-21-16(10-15)12-18(34-21)13-29-23(32)22-19-6-1-2-7-20(19)30-24(33)31-22/h1-11,18H,12-13H2,(H,29,32)(H,30,31,33)
• InChIKey: FIFWFORDEVURLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2-dihydroquinazoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1H-quinazoline-4-carboxamide
• 别名: 2-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2-dihydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.066353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.2128716
• LogD (pH = 7.4): 5.211994
• Log P: 5.2128825
• 摩尔折射率: 117.2099 cm^3
• 极化性: 45.962242 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.39
• LOG S: -7.24
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 5