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

• ChemBase编号: 322708
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: c12c(OC(C2)CNC(=O)c2cc(ccc2)C)ccc(c2ncccc2C)c1
• Canonical SMILES: Cc1cccc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ncccc1C
• InChI: InChI=1S/C23H22N2O2/c1-15-5-3-7-18(11-15)23(26)25-14-20-13-19-12-17(8-9-21(19)27-20)22-16(2)6-4-10-24-22/h3-12,20H,13-14H2,1-2H3,(H,25,26)
• InChIKey: PZORVPPOOQCDPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.048794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.519357
• LogD (pH = 7.4): 4.6318545
• Log P: 4.6335135
• 摩尔折射率: 106.2548 cm^3
• 极化性: 41.837257 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: 4.3
• LOG S: -6.39
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4