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

• ChemBase编号: 640840
• 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)C(c1ccccc1)F
• Canonical SMILES: O=C(C(c1ccccc1)F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H20FN3O/c1-12-16(15-7-8-20-9-14(15)10-21-12)11-22-18(23)17(19)13-5-3-2-4-6-13/h2-6,10,17,20H,7-9,11H2,1H3,(H,22,23)
• InChIKey: PEHLGMATKGEQDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.581612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5887195
• LogD (pH = 7.4): -0.056450907
• Log P: 1.4400691
• 摩尔折射率: 87.3354 cm^3
• 极化性: 33.434402 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: 0.89
• LOG S: -0.94
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4