N-{[5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase编号: 368635
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c12c(OC(C2)CNC(=O)CCCc2sccc2)ccc(c1)c1cncnc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)ccc(c2)c1cncnc1)CCCc1cccs1
• InChI: InChI=1S/C21H21N3O2S/c25-21(5-1-3-19-4-2-8-27-19)24-13-18-10-16-9-15(6-7-20(16)26-18)17-11-22-14-23-12-17/h2,4,6-9,11-12,14,18H,1,3,5,10,13H2,(H,24,25)
• InChIKey: POEQBMVRGBTURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-{[5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• 别名: N-{[5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.18355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2971413
• LogD (pH = 7.4): 3.297166
• Log P: 3.2971663
• 摩尔折射率: 105.6629 cm^3
• 极化性: 41.77342 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.17
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7