3-(2-chlorophenyl)-1-(pyridin-4-ylmethyl)-6-[2-(thiophen-3-yl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 343182
• 分子式: C26H22ClN3O2S
• 平均质量: 475.98978
• 单一同位素质量: 475.11212564
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)Cc1cscc1)C2)c1c(Cl)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1Cl)Cc1ccsc1
• InChI: InChI=1S/C26H22ClN3O2S/c27-23-4-2-1-3-21(23)22-14-20-16-29(25(31)13-19-8-12-33-17-19)11-7-24(20)30(26(22)32)15-18-5-9-28-10-6-18/h1-6,8-10,12,14,17H,7,11,13,15-16H2
• InChIKey: GHRCRFJJCCQZQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.156707
• LogD (pH = 7.4): 3.264566
• Log P: 3.2661834
• 摩尔折射率: 132.5039 cm^3
• 极化性: 49.940636 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.41
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5