2,2-dimethyl-4-oxo-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 791659
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCC1Oc2c(c3ncccn3)cccc2C1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C21H21N3O4/c1-21(2)11-14(25)10-17(28-21)20(26)24-12-15-9-13-5-3-6-16(18(13)27-15)19-22-7-4-8-23-19/h3-8,10,15H,9,11-12H2,1-2H3,(H,24,26)
• InChIKey: KUUJGTIUNXIPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-4-oxo-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: 6,6-dimethyl-4-oxo-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5H-pyran-2-carboxamide
• 别名: 2,2-dimethyl-4-oxo-N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.81842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7466834
• LogD (pH = 7.4): 1.7466972
• Log P: 1.7466975
• 摩尔折射率: 114.4003 cm^3
• 极化性: 40.032883 Å^3
• 极化表面积: 90.41 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.75
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 4