4-methyl-2-{1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 630442
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(C2Oc3c(N(C2)C)cccc3)n(ncn1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1ncnc1C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C19H20N4O/c1-14-6-5-7-15(10-14)11-23-19(20-13-21-23)18-12-22(2)16-8-3-4-9-17(16)24-18/h3-10,13,18H,11-12H2,1-2H3
• InChIKey: FJLYJMSVGXBEHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 4-methyl-2-{2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl}-2,3-dihydro-1,4-benzoxazine
• 别名: 4-methyl-2-[1-(3-methylbenzyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7408955
• LogD (pH = 7.4): 3.740924
• Log P: 3.7409244
• 摩尔折射率: 106.397 cm^3
• 极化性: 35.57561 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.83
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3