dimethyl({[5-(2,3,4,9-tetrahydro-1H-carbazol-7-yl)-1,2,4-oxadiazol-3-yl]methyl})amine

• ChemBase编号: 375441
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c(onc1CN(C)C)c1cc2[nH]c3c(c2cc1)CCCC3
• Canonical SMILES: CN(Cc1noc(n1)c1ccc2c(c1)[nH]c1c2CCCC1)C
• InChI: InChI=1S/C17H20N4O/c1-21(2)10-16-19-17(22-20-16)11-7-8-13-12-5-3-4-6-14(12)18-15(13)9-11/h7-9,18H,3-6,10H2,1-2H3
• InChIKey: KRHWAZSEQBBLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[5-(2,3,4,9-tetrahydro-1H-carbazol-7-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[5-(6,7,8,9-tetrahydro-5H-carbazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-[5-(2,3,4,9-tetrahydro-1H-carbazol-7-yl)-1,2,4-oxadiazol-3-yl]methanamine

理论计算性质

JChem

• Acid pKa: 16.766958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4708393
• LogD (pH = 7.4): 3.4197433
• Log P: 3.4658873
• 摩尔折射率: 98.4293 cm^3
• 极化性: 34.472237 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.39
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3