N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

• ChemBase编号: 790622
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: [nH]1c2c(c3c1cc(C(=O)N(Cc1nc(no1)CC)C(C)C)cc3)CCCC2
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1ccc2c(c1)[nH]c1c2CCCC1)C(C)C
• InChI: InChI=1S/C21H26N4O2/c1-4-19-23-20(27-24-19)12-25(13(2)3)21(26)14-9-10-16-15-7-5-6-8-17(15)22-18(16)11-14/h9-11,13,22H,4-8,12H2,1-3H3
• InChIKey: VHBIKXAIXNAJPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.906905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0745025
• LogD (pH = 7.4): 4.0745025
• Log P: 4.0745025
• 摩尔折射率: 106.5044 cm^3
• 极化性: 40.51218 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.55
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5