3-(1H-1,2,4-triazol-1-yl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

• ChemBase编号: 388454
• 分子式: C21H19F3N4O3
• 平均质量: 432.3957696
• 单一同位素质量: 432.14092515
• SMILES: n1cnn(c1)CCC(=O)NCC1Oc2c(cc(c3cc(OC(F)(F)F)ccc3)cc2)C1
• Canonical SMILES: O=C(CCn1cncn1)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C21H19F3N4O3/c22-21(23,24)31-17-3-1-2-14(9-17)15-4-5-19-16(8-15)10-18(30-19)11-26-20(29)6-7-28-13-25-12-27-28/h1-5,8-9,12-13,18H,6-7,10-11H2,(H,26,29)
• InChIKey: XVABGMTXMQHRPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.668115
• LogD (pH = 7.4): 3.6683547
• Log P: 3.6683578
• 摩尔折射率: 113.3769 cm^3
• 极化性: 40.744278 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.71
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7