3-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 369325
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC(c2nc(ncc2/C=C/C)c2cnccc2)CC1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)c1coc2c1C(=O)CCC2)c1cccnc1
• InChI: InChI=1S/C26H26N4O3/c1-2-5-18-15-28-25(19-6-4-11-27-14-19)29-24(18)17-9-12-30(13-10-17)26(32)20-16-33-22-8-3-7-21(31)23(20)22/h2,4-6,11,14-17H,3,7-10,12-13H2,1H3/b5-2+
• InChIKey: LPQKZBYFQISIPM-GORDUTHDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-({4-[5-[(1E)-1-propen-1-yl]-2-(3-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.038285
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0897734
• LogD (pH = 7.4): 3.0984602
• Log P: 3.0985725
• 摩尔折射率: 137.4094 cm^3
• 极化性: 47.7439 Å^3
• 极化表面积: 89.19 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: 0
• Log P: 2.15
• LOG S: -5.32
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 4