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

• ChemBase编号: 778924
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)COc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)COc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O2/c1-12-17(16-6-7-20-8-13(16)9-21-12)10-22-18(23)11-24-15-4-2-14(19)3-5-15/h2-5,9,20H,6-8,10-11H2,1H3,(H,22,23)
• InChIKey: IXATXYUIRKVAIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.240079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9394469
• LogD (pH = 7.4): -0.40720838
• Log P: 1.0894015
• 摩尔折射率: 89.1459 cm^3
• 极化性: 34.106403 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.28
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5