N-({7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 545141
• 分子式: C26H27N3O4S
• 平均质量: 477.57528
• 单一同位素质量: 477.17222736
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H27N3O4S/c1-17-22(13-28-25(30)11-19-7-9-34-15-19)21-6-8-29(14-20(21)12-27-17)26(31)5-3-18-2-4-23-24(10-18)33-16-32-23/h2,4,7,9-10,12,15H,3,5-6,8,11,13-14,16H2,1H3,(H,28,30)
• InChIKey: NOIQEGFFQNIQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-({7-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.138892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3858242
• LogD (pH = 7.4): 2.5539882
• Log P: 2.5566618
• 摩尔折射率: 129.4508 cm^3
• 极化性: 49.76939 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.23
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7