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

• ChemBase编号: 389573
• 分子式: C25H23FN4O2
• 平均质量: 430.4741232
• 单一同位素质量: 430.18050422
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCC1Oc2c(c3nc(cnc3C)C)ccc(c2C1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1cc2c(n1C)cccc2)F)C
• InChI: InChI=1S/C25H23FN4O2/c1-14-12-27-15(2)23(29-14)18-8-9-20(26)19-11-17(32-24(18)19)13-28-25(31)22-10-16-6-4-5-7-21(16)30(22)3/h4-10,12,17H,11,13H2,1-3H3,(H,28,31)
• InChIKey: VYIFXVXZWQHNMY-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}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylindole-2-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.880083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0368617
• LogD (pH = 7.4): 3.0368795
• Log P: 3.0368795
• 摩尔折射率: 119.2756 cm^3
• 极化性: 47.5352 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 4.65
• LOG S: -7.5
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4