1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 741170
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c12c(c(oc1cc(c(c2)OC)CN1CCC(=O)NCC1)C)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1CN1CCNC(=O)CC1)oc(c2c1ccccc1)C
• InChI: InChI=1S/C22H24N2O3/c1-15-22(16-6-4-3-5-7-16)18-13-19(26-2)17(12-20(18)27-15)14-24-10-8-21(25)23-9-11-24/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,25)
• InChIKey: ZZVNCPXQWVDWHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.202979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.684787
• LogD (pH = 7.4): 2.341082
• Log P: 2.7230859
• 摩尔折射率: 105.7248 cm^3
• 极化性: 43.033382 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.15
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4