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

• ChemBase编号: 324685
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H20FN3O/c1-11-7-13(3-4-17(11)19)18(23)22-10-16-12(2)21-9-14-8-20-6-5-15(14)16/h3-4,7,9,20H,5-6,8,10H2,1-2H3,(H,22,23)
• InChIKey: UDDKUGQPPBVKPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.787971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0887495
• LogD (pH = 7.4): 0.44349304
• Log P: 1.9400938
• 摩尔折射率: 88.8955 cm^3
• 极化性: 33.121086 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.14
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3