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

• ChemBase编号: 438289
• 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)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H20FN3O/c1-12-17(16-6-7-20-9-14(16)10-21-12)11-22-18(23)8-13-2-4-15(19)5-3-13/h2-5,10,20H,6-9,11H2,1H3,(H,22,23)
• InChIKey: AWSGUTQWFOPCMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.648027
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6220127
• LogD (pH = 7.4): -0.08977524
• Log P: 1.4068377
• 摩尔折射率: 87.9057 cm^3
• 极化性: 33.409042 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: 0.57
• LOG S: -0.67
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4