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

• ChemBase编号: 334230
• 分子式: C26H26FN3O2
• 平均质量: 431.5019432
• 单一同位素质量: 431.20090531
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C26H26FN3O2/c1-16-8-9-19(12-17(16)2)26(32)30-11-10-21-20(15-30)13-28-18(3)23(21)14-29-25(31)22-6-4-5-7-24(22)27/h4-9,12-13H,10-11,14-15H2,1-3H3,(H,29,31)
• InChIKey: LIWJMUVZXFYDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,4-dimethylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide
• IUPAC传统名: N-{[7-(3,4-dimethylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide
• 别名: N-{[7-(3,4-dimethylbenzoyl)-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): 3.7468367
• LogD (pH = 7.4): 3.9149582
• Log P: 3.9176319
• 摩尔折射率: 124.1731 cm^3
• 极化性: 45.860832 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.98
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4