6-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 475592
• 分子式: C28H26N6O3
• 平均质量: 494.54444
• 单一同位素质量: 494.20663872
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)Cn1nc3c(n1)cccc3)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C28H26N6O3/c1-17-8-9-20-19(10-11-25(37-3)27(20)29-17)21-14-18-15-33(13-12-24(18)32(2)28(21)36)26(35)16-34-30-22-6-4-5-7-23(22)31-34/h4-11,14H,12-13,15-16H2,1-3H3
• InChIKey: UHOSXPSRMKZBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[2-(1,2,3-benzotriazol-2-yl)acetyl]-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-(8-methoxy-2-methyl-5-quinolinyl)-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8593726
• LogD (pH = 7.4): 1.8598164
• Log P: 1.859822
• 摩尔折射率: 151.4288 cm^3
• 极化性: 55.06673 Å^3
• 极化表面积: 93.45 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: 7
• 质子供体: 0
• Log P: 3.22
• LOG S: -5.04
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 3