N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetamide

• ChemBase编号: 392576
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(nnnc1)c1ccc(OCC(=O)NCc2cc3c(c([nH]c3cc2)C)C)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)C)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H20N6O2/c1-13-14(2)23-19-8-3-15(9-18(13)19)10-21-20(27)11-28-17-6-4-16(5-7-17)26-12-22-24-25-26/h3-9,12,23H,10-11H2,1-2H3,(H,21,27)
• InChIKey: UQEUTSNCUOOOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenoxy]acetamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-[4-(1H-tetrazol-1-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.128863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2839334
• LogD (pH = 7.4): 2.2839334
• Log P: 2.2839334
• 摩尔折射率: 108.1496 cm^3
• 极化性: 41.380856 Å^3
• 极化表面积: 97.72 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: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.16
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6