N,3,6-trimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 723112
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c12c(onc2C)nc(cc1C(=O)N(Cc1nc(on1)C(C)C)C)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N(Cc1noc(n1)C(C)C)C)C
• InChI: InChI=1S/C16H19N5O3/c1-8(2)14-18-12(20-23-14)7-21(5)16(22)11-6-9(3)17-15-13(11)10(4)19-24-15/h6,8H,7H2,1-5H3
• InChIKey: ZZSZQRFKMAPBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,3,6-trimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,3,6-trimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.712433
• LogD (pH = 7.4): 1.7124345
• Log P: 1.7124345
• 摩尔折射率: 88.0597 cm^3
• 极化性: 32.551205 Å^3
• 极化表面积: 98.15 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: 0
• Log P: 0.2
• LOG S: -3.08
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4