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

• ChemBase编号: 328795
• 分子式: C21H24ClN3O3
• 平均质量: 401.88656
• 单一同位素质量: 401.15061932
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C21H24ClN3O3/c1-21(2)8-13(3-4-27-21)20(26)25-11-17-6-15-5-14(7-18(22)19(15)28-17)16-9-23-12-24-10-16/h5,7,9-10,12-13,17H,3-4,6,8,11H2,1-2H3,(H,25,26)
• InChIKey: CJPSHEVHTAGCIZ-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}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.565251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3829854
• LogD (pH = 7.4): 2.3830097
• Log P: 2.3830101
• 摩尔折射率: 107.3076 cm^3
• 极化性: 42.750866 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.98
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4