N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(propan-2-yloxy)benzamide

• ChemBase编号: 428377
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)c2ccc(OC(C)C)cc2)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NCC1Oc2c(C1)cc(cc2)c1nc(C)cnc1C)C
• InChI: InChI=1S/C25H27N3O3/c1-15(2)30-21-8-5-18(6-9-21)25(29)27-14-22-12-20-11-19(7-10-23(20)31-22)24-17(4)26-13-16(3)28-24/h5-11,13,15,22H,12,14H2,1-4H3,(H,27,29)
• InChIKey: QQRFJMCKBJJZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(propan-2-yloxy)benzamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-isopropoxybenzamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-isopropoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.029442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2674162
• LogD (pH = 7.4): 3.2674499
• Log P: 3.2674503
• 摩尔折射率: 118.8291 cm^3
• 极化性: 47.114563 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -7.18
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5