N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-difluorophenyl)acetamide

• ChemBase编号: 378364
• 分子式: C21H16ClF2N3O2
• 平均质量: 415.8204464
• 单一同位素质量: 415.08991089
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(Cc1ccc(c(c1)F)F)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C21H16ClF2N3O2/c22-17-7-13(15-8-25-11-26-9-15)5-14-6-16(29-21(14)17)10-27-20(28)4-12-1-2-18(23)19(24)3-12/h1-3,5,7-9,11,16H,4,6,10H2,(H,27,28)
• InChIKey: NRLZGSOELMQNFU-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-(3,4-difluorophenyl)acetamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-difluorophenyl)acetamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-difluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.289109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3845718
• LogD (pH = 7.4): 3.3845954
• Log P: 3.3845963
• 摩尔折射率: 104.6546 cm^3
• 极化性: 40.69303 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: 3.44
• LOG S: -6.03
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5