3,6-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 859256
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c12c(onc2C)nc(cc1C(=O)NCC(c1oc(cc1)C)N1CCOCC1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C20H24N4O4/c1-12-10-15(18-14(3)23-28-20(18)22-12)19(25)21-11-16(17-5-4-13(2)27-17)24-6-8-26-9-7-24/h4-5,10,16H,6-9,11H2,1-3H3,(H,21,25)
• InChIKey: IGGLWRYYGRDMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: 3,6-dimethyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]isoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9528675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29811463
• LogD (pH = 7.4): 0.6798348
• Log P: 0.68770766
• 摩尔折射率: 103.6985 cm^3
• 极化性: 39.443626 Å^3
• 极化表面积: 93.63 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: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.58
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 5