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

• ChemBase编号: 650726
• 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(CC1OCCC1)CCC)C)C(=O)C
• Canonical SMILES: CCCN(Cc1cc(cn1C)C(=O)C)CC1CCCO1
• InChI: InChI=1S/C16H26N2O2/c1-4-7-18(12-16-6-5-8-20-16)11-15-9-14(13(2)19)10-17(15)3/h9-10,16H,4-8,11-12H2,1-3H3
• InChIKey: AYCTWDOPAVIYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[(oxolan-2-ylmethyl)(propyl)amino]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[(oxolan-2-ylmethyl)(propyl)amino]methyl}pyrrol-3-yl)ethanone
• 别名: 1-(1-methyl-5-{[propyl(tetrahydrofuran-2-ylmethyl)amino]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): -0.2411619
• LogD (pH = 7.4): 1.4791554
• Log P: 1.9937708
• 摩尔折射率: 82.0638 cm^3
• 极化性: 31.595535 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.54
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 7