3-(2-chlorophenyl)-6-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 481413
• 分子式: C24H20ClN5O3
• 平均质量: 461.9003
• 单一同位素质量: 461.12546721
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1nonc1C)C2)c1c(Cl)cccc1)Cc1ccncc1
• Canonical SMILES: Clc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccncc1)C(=O)c1nonc1C
• InChI: InChI=1S/C24H20ClN5O3/c1-15-22(28-33-27-15)24(32)29-11-8-21-17(14-29)12-19(18-4-2-3-5-20(18)25)23(31)30(21)13-16-6-9-26-10-7-16/h2-7,9-10,12H,8,11,13-14H2,1H3
• InChIKey: USVQWGPRJNBAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-6-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-chlorophenyl)-6-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-chlorophenyl)-6-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1-(4-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5021657
• LogD (pH = 7.4): 1.6100245
• Log P: 1.6116419
• 摩尔折射率: 125.9368 cm^3
• 极化性: 46.17489 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.07
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4