N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}naphthalene-2-carboxamide

• ChemBase编号: 394871
• 分子式: C26H22FN3O2
• 平均质量: 427.4701832
• 单一同位素质量: 427.16960518
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1cc2c(cc1)cccc2)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1ccc2c(c1)cccc2)F)C
• InChI: InChI=1S/C26H22FN3O2/c1-15-13-28-16(2)24(30-15)21-9-10-23(27)22-12-20(32-25(21)22)14-29-26(31)19-8-7-17-5-3-4-6-18(17)11-19/h3-11,13,20H,12,14H2,1-2H3,(H,29,31)
• InChIKey: NUSKDZBMPMJXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}naphthalene-2-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}naphthalene-2-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-naphthamide

理论计算性质

JChem

• Acid pKa: 14.993618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.783899
• LogD (pH = 7.4): 3.783917
• Log P: 3.7839172
• 摩尔折射率: 119.8651 cm^3
• 极化性: 48.07995 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -7.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4