N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 327784
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C23H26N6O3/c30-22(26-14-20-18-5-2-1-4-17(18)6-13-31-20)19-16-32-21(27-19)15-28-9-11-29(12-10-28)23-24-7-3-8-25-23/h1-5,7-8,16,20H,6,9-15H2,(H,26,30)
• InChIKey: YSWAMVQRYDJLPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.208612
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.489555
• LogD (pH = 7.4): 1.6579006
• Log P: 1.6605357
• 摩尔折射率: 120.035 cm^3
• 极化性: 44.97062 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.82
• LOG S: -4.12
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 6