1-(4-methoxyphenyl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 402053
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: C1(C(=O)NCC2Oc3c(cc(c4nccnc4)cc3)C2)(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C26H27N3O3/c1-31-21-7-5-20(6-8-21)26(10-2-3-11-26)25(30)29-16-22-15-19-14-18(4-9-24(19)32-22)23-17-27-12-13-28-23/h4-9,12-14,17,22H,2-3,10-11,15-16H2,1H3,(H,29,30)
• InChIKey: ZFMYZIRMRWEFCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.036963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.735898
• LogD (pH = 7.4): 3.7359042
• Log P: 3.7359042
• 摩尔折射率: 121.0054 cm^3
• 极化性: 48.601425 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: 4.05
• LOG S: -5.72
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5