1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(1-methyl-1H-indol-3-yl)methyl]-3-(2-methylphenyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 794956
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1cn(c2c1cccc2)C)c1c(C)cccc1)Cc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)Cn1c2CCN(Cc2cc(c1=O)c1ccccc1C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C30H31N5O2/c1-4-29-31-28(32-37-29)19-35-26-13-14-34(18-22-16-33(3)27-12-8-7-11-24(22)27)17-21(26)15-25(30(35)36)23-10-6-5-9-20(23)2/h5-12,15-16H,4,13-14,17-19H2,1-3H3
• InChIKey: XZMHHJIQGPSAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(1-methyl-1H-indol-3-yl)methyl]-3-(2-methylphenyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(1-methylindol-3-yl)methyl]-3-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(1-methyl-1H-indol-3-yl)methyl]-3-(2-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5383434
• LogD (pH = 7.4): 4.3180513
• Log P: 5.0523596
• 摩尔折射率: 148.5885 cm^3
• 极化性: 56.246075 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.47
• LOG S: -5.74
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 5