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

• ChemBase编号: 397267
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)C1(c2ccc(cc2)OC)CCCC1)F
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C28H30FN3O3/c1-17-15-30-18(2)25(32-17)22-10-11-24(29)23-14-21(35-26(22)23)16-31-27(33)28(12-4-5-13-28)19-6-8-20(34-3)9-7-19/h6-11,15,21H,4-5,12-14,16H2,1-3H3,(H,31,33)
• InChIKey: OKFWZECBWYHOET-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-(4-methoxyphenyl)cyclopentane-1-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(4-methoxyphenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.630919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1413283
• LogD (pH = 7.4): 4.1413465
• Log P: 4.1413465
• 摩尔折射率: 130.4048 cm^3
• 极化性: 51.77419 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 4.95
• LOG S: -6.51
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5