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

• ChemBase编号: 322761
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c12c(OC(C2)CNC(=O)CC(C)(C)C)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: O=C(CC(C)(C)C)NCC1Cc2c(O1)ccc(c2)c1ccc(cn1)C
• InChI: InChI=1S/C21H26N2O2/c1-14-5-7-18(22-12-14)15-6-8-19-16(9-15)10-17(25-19)13-23-20(24)11-21(2,3)4/h5-9,12,17H,10-11,13H2,1-4H3,(H,23,24)
• InChIKey: FNVDKXINTZNMDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.58218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9002733
• LogD (pH = 7.4): 3.9966967
• Log P: 3.9980884
• 摩尔折射率: 98.7947 cm^3
• 极化性: 39.896492 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -6.0
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5