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

• ChemBase编号: 346249
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c12c(OC(C2)CNC(=O)C2CCC2)ccc(c2ncccc2C)c1
• Canonical SMILES: O=C(C1CCC1)NCC1Cc2c(O1)ccc(c2)c1ncccc1C
• InChI: InChI=1S/C20H22N2O2/c1-13-4-3-9-21-19(13)15-7-8-18-16(10-15)11-17(24-18)12-22-20(23)14-5-2-6-14/h3-4,7-10,14,17H,2,5-6,11-12H2,1H3,(H,22,23)
• InChIKey: WSJVUXJYUAHATK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.443751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3761263
• LogD (pH = 7.4): 3.4886239
• Log P: 3.4902825
• 摩尔折射率: 92.5433 cm^3
• 极化性: 37.314655 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: 2.99
• LOG S: -4.69
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4