N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(trifluoromethyl)benzamide

• ChemBase编号: 351709
• 分子式: C21H15ClF3N3O2
• 平均质量: 433.8109096
• 单一同位素质量: 433.08048908
• SMILES: C(c1c(C(=O)NCC2Oc3c(cc(cc3Cl)c3cncnc3)C2)cccc1)(F)(F)F
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1ccccc1C(F)(F)F)c1cncnc1
• InChI: InChI=1S/C21H15ClF3N3O2/c22-18-7-12(14-8-26-11-27-9-14)5-13-6-15(30-19(13)18)10-28-20(29)16-3-1-2-4-17(16)21(23,24)25/h1-5,7-9,11,15H,6,10H2,(H,28,29)
• InChIKey: KIFAOLPPCJBSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(trifluoromethyl)benzamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.138623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.996851
• LogD (pH = 7.4): 3.996875
• Log P: 3.9968755
• 摩尔折射率: 106.1441 cm^3
• 极化性: 40.327705 Å^3
• 极化表面积: 64.11 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: 3.26
• LOG S: -6.7
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4