N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentanecarboxamide

• ChemBase编号: 347211
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c12c(OC(C2)CNC(=O)C2CCCC2)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: O=C(C1CCCC1)NCC1Cc2c(O1)ccc(c2)c1ccc(cn1)C
• InChI: InChI=1S/C21H24N2O2/c1-14-6-8-19(22-12-14)16-7-9-20-17(10-16)11-18(25-20)13-23-21(24)15-4-2-3-5-15/h6-10,12,15,18H,2-5,11,13H2,1H3,(H,23,24)
• InChIKey: JSMPRKOVHQXFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentanecarboxamide
• IUPAC传统名: N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentanecarboxamide
• 别名: N-{[5-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.438551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8370361
• LogD (pH = 7.4): 3.9334595
• Log P: 3.9348512
• 摩尔折射率: 97.1443 cm^3
• 极化性: 39.159363 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.55
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4