1-[1-methyl-5-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 364628
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: c1(cn(c(c1)CN(CCCC1OCCC1)C)C)C(=O)C
• Canonical SMILES: CN(Cc1cc(cn1C)C(=O)C)CCCC1CCCO1
• InChI: InChI=1S/C16H26N2O2/c1-13(19)14-10-15(18(3)11-14)12-17(2)8-4-6-16-7-5-9-20-16/h10-11,16H,4-9,12H2,1-3H3
• InChIKey: LZJUGFDLRKDZFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-5-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[1-methyl-5-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)pyrrol-3-yl]ethanone
• 别名: 1-[1-methyl-5-({methyl[3-(tetrahydrofuran-2-yl)propyl]amino}methyl)-1H-pyrrol-3-yl]ethanone

理论计算性质

Provided by Chembridge

• Log P: 1.18
• LOG S: -1.23
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 82.3012 cm^3
• 极化性: 31.595537 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.896901
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7689891
• LogD (pH = 7.4): 0.99441487
• Log P: 1.6917628