N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

• ChemBase编号: 649272
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c12c(c(C(=O)NC(c3nc(no3)CC)C)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1c2CCCc2nc2c1c(C)no2)C
• InChI: InChI=1S/C17H19N5O3/c1-4-12-20-16(24-22-12)9(3)18-15(23)14-10-6-5-7-11(10)19-17-13(14)8(2)21-25-17/h9H,4-7H2,1-3H3,(H,18,23)
• InChIKey: KABOPYTTZQKMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8633995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.143023
• LogD (pH = 7.4): 2.1430244
• Log P: 2.1430244
• 摩尔折射率: 90.9483 cm^3
• 极化性: 33.591873 Å^3
• 极化表面积: 106.94 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: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.79
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 4