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

• ChemBase编号: 631264
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O2/c1-13-18(17-8-9-22-10-15(17)11-23-13)12-24-20(26)7-6-19(25)14-2-4-16(21)5-3-14/h2-5,11,22H,6-10,12H2,1H3,(H,24,26)
• InChIKey: WXXUKZGICTWRAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.45281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8772508
• LogD (pH = 7.4): -0.34501347
• Log P: 1.1515996
• 摩尔折射率: 97.8942 cm^3
• 极化性: 37.159138 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.03
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6