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

• ChemBase编号: 354474
• 分子式: C27H26FN3O4
• 平均质量: 475.5114432
• 单一同位素质量: 475.19073455
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26FN3O4/c1-17-22(14-30-27(33)21-4-2-3-5-23(21)28)20-10-11-31(15-19(20)13-29-17)26(32)9-7-18-6-8-24-25(12-18)35-16-34-24/h2-6,8,12-13H,7,9-11,14-16H2,1H3,(H,30,33)
• InChIKey: BVDSZSZFTMRRFH-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-fluorobenzamide
• 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-fluorobenzamide
• 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-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.173993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7679372
• LogD (pH = 7.4): 2.9360826
• Log P: 2.9387565
• 摩尔折射率: 128.51 cm^3
• 极化性: 48.730522 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.82
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6