{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 378516
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1CN(Cc1n[nH]c2c1CCCC2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H23N5O2/c1-24(11-17-15-5-3-4-6-16(15)21-22-17)12-18-20-19(23-26-18)13-7-9-14(25-2)10-8-13/h7-10H,3-6,11-12H2,1-2H3,(H,21,22)
• InChIKey: BRKFLVRKLSJNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: {[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.422786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0008857
• LogD (pH = 7.4): 3.3361988
• Log P: 3.3426957
• 摩尔折射率: 111.7096 cm^3
• 极化性: 38.16078 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.39
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5