2-(2-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

• ChemBase编号: 685851
• 分子式: C23H22FN3O
• 平均质量: 375.4386832
• 单一同位素质量: 375.17469056
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1c(c2c(F)cccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ccccc1F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C23H22FN3O/c1-15-21(17-10-11-25-12-16(17)13-26-15)14-27-23(28)20-8-3-2-6-18(20)19-7-4-5-9-22(19)24/h2-9,13,25H,10-12,14H2,1H3,(H,27,28)
• InChIKey: HPYSEZRDTMIKRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 2-(2-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 2'-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 15.244749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.045054488
• LogD (pH = 7.4): 1.577297
• Log P: 3.0738976
• 摩尔折射率: 108.9905 cm^3
• 极化性: 42.308823 Å^3
• 极化表面积: 54.02 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: 2
• Log P: 3.06
• LOG S: -3.25
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4