1-{1-methyl-5-[(4-phenylazepan-1-yl)methyl]-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 596900
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: c1(cn(c(c1)CN1CCC(c2ccccc2)CCC1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cc(n(c1)C)CN1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H26N2O/c1-16(23)19-13-20(21(2)14-19)15-22-11-6-9-18(10-12-22)17-7-4-3-5-8-17/h3-5,7-8,13-14,18H,6,9-12,15H2,1-2H3
• InChIKey: XYWXLVJJMUWZOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6860855
• LogD (pH = 7.4): 2.457348
• Log P: 3.4116092
• 摩尔折射率: 95.9231 cm^3
• 极化性: 36.766777 Å^3
• 极化表面积: 25.24 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: 2.98
• LOG S: -3.0
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4