{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[2-(1H-indol-3-yl)ethyl]amine

• ChemBase编号: 674926
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cn1c(C)ccc1c1nnc(o1)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N5O/c1-13-7-8-17(24(13)2)19-23-22-18(25-19)12-20-10-9-14-11-21-16-6-4-3-5-15(14)16/h3-8,11,20-21H,9-10,12H2,1-2H3
• InChIKey: AHBCTDPVQGBESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[2-(1H-indol-3-yl)ethyl]amine
• IUPAC传统名: {[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[2-(1H-indol-3-yl)ethyl]amine
• 别名: N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(1H-indol-3-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 17.167534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17425206
• LogD (pH = 7.4): 1.5473481
• Log P: 2.14599
• 摩尔折射率: 109.797 cm^3
• 极化性: 38.73612 Å^3
• 极化表面积: 71.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.22
• 极化表面积: 71.67 Å^2
• 可自由旋转的化学键: 6