4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5,6-dimethylpyrimidine

• ChemBase编号: 538905
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c12c(noc2CCN(c2c(c(ncn2)C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)c1ncnc(c1C)C
• InChI: InChI=1S/C18H17ClN4O/c1-11-12(2)20-10-21-18(11)23-8-7-16-15(9-23)17(22-24-16)13-3-5-14(19)6-4-13/h3-6,10H,7-9H2,1-2H3
• InChIKey: CKBSOCSWCDFFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5,6-dimethylpyrimidine
• IUPAC传统名: 4-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5,6-dimethylpyrimidine
• 别名: 3-(4-chlorophenyl)-5-(5,6-dimethylpyrimidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4066746
• LogD (pH = 7.4): 3.8444042
• Log P: 3.8543553
• 摩尔折射率: 96.0182 cm^3
• 极化性: 36.308605 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.2
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2