6-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 693086
• 分子式: C28H25N5O2S
• 平均质量: 495.5954
• 单一同位素质量: 495.17289607
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1cc2c(nsn2)cc1)c1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C28H25N5O2S/c1-35-23-7-4-5-20(14-23)24-15-21-17-32(16-19-8-9-25-26(13-19)31-36-30-25)12-10-27(21)33(28(24)34)18-22-6-2-3-11-29-22/h2-9,11,13-15H,10,12,16-18H2,1H3
• InChIKey: REDASLQRSYWJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridinylmethyl)-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): 2.26855
• LogD (pH = 7.4): 3.5123143
• Log P: 3.6123655
• 摩尔折射率: 142.6362 cm^3
• 极化性: 54.87482 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.59
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5