2-methyl-1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 487118
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)c(c2c(o1)ccc(c2)CCC)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C19H24N2O3/c1-4-5-14-6-7-16-15(10-14)13(3)18(24-16)19(23)21-9-8-17(22)20-11-12(21)2/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)
• InChIKey: WRJUSVNTOBPQLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.082079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6431224
• LogD (pH = 7.4): 2.6431224
• Log P: 2.6431224
• 摩尔折射率: 92.8855 cm^3
• 极化性: 36.282597 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.65
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3