3-methyl-1-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase编号: 648773
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)N(CCCC2OCCC2)C)ccc1
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1cccc(c1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C21H24N4O3/c1-25(12-4-8-17-9-5-13-27-17)21(26)23-16-7-2-6-15(14-16)20-24-19-18(28-20)10-3-11-22-19/h2-3,6-7,10-11,14,17H,4-5,8-9,12-13H2,1H3,(H,23,26)
• InChIKey: ZVKZSSVZXXKWHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC传统名: 3-methyl-1-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-3-[3-(oxolan-2-yl)propyl]urea
• 别名: N-methyl-N'-(3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.12056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7993956
• LogD (pH = 7.4): 2.7993953
• Log P: 2.7993963
• 摩尔折射率: 118.3384 cm^3
• 极化性: 41.414967 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6