N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 460479
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1cc2c3c([nH]c2cc1)CCCC3)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)c1CCCCc1[nH]2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C20H24N4O2/c1-12(2)19-22-18(23-26-19)11-24(3)20(25)13-8-9-17-15(10-13)14-6-4-5-7-16(14)21-17/h8-10,12,21H,4-7,11H2,1-3H3
• InChIKey: UWUSRSBYWJDZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.824736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8508856
• LogD (pH = 7.4): 3.8508856
• Log P: 3.8508856
• 摩尔折射率: 101.9115 cm^3
• 极化性: 38.668552 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4