1-(1-methyl-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 851511
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(cn(c(c1)CN1CCN(c2c(C)cccc2)CCC1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cc(n(c1)C)CN1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H27N3O/c1-16-7-4-5-8-20(16)23-10-6-9-22(11-12-23)15-19-13-18(17(2)24)14-21(19)3/h4-5,7-8,13-14H,6,9-12,15H2,1-3H3
• InChIKey: YHSWXBCCHSQYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}pyrrol-3-yl)ethanone
• 别名: 1-(1-methyl-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.89689
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9383936
• LogD (pH = 7.4): 2.6064935
• Log P: 3.0074723
• 摩尔折射率: 100.9917 cm^3
• 极化性: 37.893982 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.68
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4