N-({7-[(2E)-3-(3,4-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

• ChemBase编号: 347143
• 分子式: C26H22F3N3O2
• 平均质量: 465.4669896
• 单一同位素质量: 465.16641162
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)F)F)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)/C=C/c1ccc(c(c1)F)F
• InChI: InChI=1S/C26H22F3N3O2/c1-16-21(14-31-26(34)20-4-2-3-5-22(20)27)19-10-11-32(15-18(19)13-30-16)25(33)9-7-17-6-8-23(28)24(29)12-17/h2-9,12-13H,10-11,14-15H2,1H3,(H,31,34)/b9-7+
• InChIKey: MZFLWBQLKXMBNS-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(3,4-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• IUPAC传统名: N-({7-[(2E)-3-(3,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• 别名: N-({7-[(2E)-3-(3,4-difluorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.173992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5106542
• LogD (pH = 7.4): 3.678777
• Log P: 3.6814504
• 摩尔折射率: 124.2692 cm^3
• 极化性: 45.46068 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 3.54
• LOG S: -7.64
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5