N-({7-[2-(2,3-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 330631
• 分子式: C26H23F2N3O4
• 平均质量: 479.4753264
• 单一同位素质量: 479.16566267
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C26H23F2N3O4/c1-15-20(12-30-26(33)17-5-6-22-23(9-17)35-14-34-22)19-7-8-31(13-18(19)11-29-15)24(32)10-16-3-2-4-21(27)25(16)28/h2-6,9,11H,7-8,10,12-14H2,1H3,(H,30,33)
• InChIKey: UVMASOYBWKUQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2,3-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({7-[2-(2,3-difluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({7-[(2,3-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.524452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4660707
• LogD (pH = 7.4): 2.6342165
• Log P: 2.6368897
• 摩尔折射率: 124.1254 cm^3
• 极化性: 46.619297 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.83
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5