2-methyl-4-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 335902
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H22N4O3/c1-12-16(17-14(24)6-2-7-15(17)26-12)18(25)22-13-5-3-10-23(11-13)19-20-8-4-9-21-19/h4,8-9,13H,2-3,5-7,10-11H2,1H3,(H,22,25)
• InChIKey: JGCKKCSAACLZEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.963056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5877752
• LogD (pH = 7.4): 1.589919
• Log P: 1.5899465
• 摩尔折射率: 98.3355 cm^3
• 极化性: 35.966217 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.42
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3