N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,3-dimethylbutanamide

• ChemBase编号: 320782
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)CC(C)(C)C)nc(cc(n1)C)C
• Canonical SMILES: O=C(CC(C)(C)C)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C21H27N3O2/c1-13-9-14(2)24-20(23-13)17-8-6-7-15-10-16(26-19(15)17)12-22-18(25)11-21(3,4)5/h6-9,16H,10-12H2,1-5H3,(H,22,25)
• InChIKey: UTHFEXKDKJEYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,3-dimethylbutanamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,3-dimethylbutanamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,3-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 15.57305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5119405
• LogD (pH = 7.4): 3.5127027
• Log P: 3.5127125
• 摩尔折射率: 112.4046 cm^3
• 极化性: 40.07435 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: 3.8
• LOG S: -5.58
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5