3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 435811
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c2ncc(cc2CC2Cc3c(OC2)c(OC)ccc3)C)cnnc1
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cc(C)cnc1n1cnnc1
• InChI: InChI=1S/C19H20N4O2/c1-13-6-16(19(20-9-13)23-11-21-22-12-23)8-14-7-15-4-3-5-17(24-2)18(15)25-10-14/h3-6,9,11-12,14H,7-8,10H2,1-2H3
• InChIKey: RYYQCQWPMIFIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 3-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 摩尔折射率: 107.425 cm^3
• 极化性: 36.00398 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7093537
• LogD (pH = 7.4): 2.7776754
• Log P: 2.7786252

Provided by Chembridge

• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.94