N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1H-imidazol-1-yl)acetamide

• ChemBase编号: 314842
• 分子式: C24H24FN5O2
• 平均质量: 433.4780632
• 单一同位素质量: 433.19140325
• SMILES: N1(C(=O)/C(=C/c2ccccc2)/F)Cc2c(c(CNC(=O)Cn3cncc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cn1cncc1)NCc1c(C)ncc2c1CCN(C2)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C24H24FN5O2/c1-17-21(13-28-23(31)15-29-10-8-26-16-29)20-7-9-30(14-19(20)12-27-17)24(32)22(25)11-18-5-3-2-4-6-18/h2-6,8,10-12,16H,7,9,13-15H2,1H3,(H,28,31)/b22-11-
• InChIKey: RQBGIQDEFIDIBU-JJFYIABZSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(imidazol-1-yl)acetamide
• 别名: N-({7-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.278766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41193286
• LogD (pH = 7.4): 1.0445033
• Log P: 1.1065606
• 摩尔折射率: 120.5028 cm^3
• 极化性: 44.98811 Å^3
• 极化表面积: 80.12 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: 2.1
• LOG S: -5.03
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6