4-oxo-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 468788
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C19H22N4O3/c24-15-4-3-5-16-18(15)14(11-26-16)19(25)20-7-6-13-10-17(22-12-21-13)23-8-1-2-9-23/h10-12H,1-9H2,(H,20,25)
• InChIKey: VLMBFTHVBDHIII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.429884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4225821
• LogD (pH = 7.4): 1.4866434
• Log P: 1.4875264
• 摩尔折射率: 98.5839 cm^3
• 极化性: 36.03237 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.24
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5