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

• ChemBase编号: 711309
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: c1(C(=O)NCc2c3c(cnc2C)CNCC3)c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H20FN3O/c1-11-3-4-15(17(19)7-11)18(23)22-10-16-12(2)21-9-13-8-20-6-5-14(13)16/h3-4,7,9,20H,5-6,8,10H2,1-2H3,(H,22,23)
• InChIKey: CAJHQCCRSVXBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 2-fluoro-4-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 2-fluoro-4-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: 13.485559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0887487
• LogD (pH = 7.4): 0.4434941
• Log P: 1.9400938
• 摩尔折射率: 88.8955 cm^3
• 极化性: 33.12173 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: 1.19
• LOG S: -1.2
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3