6-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 485224
• 分子式: C18H14ClFN4O2
• 平均质量: 372.7807632
• 单一同位素质量: 372.07893161
• SMILES: n1(c(ncn1)c1cc2N(C(=O)COc2cc1)C)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)c1ncnn1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H14ClFN4O2/c1-23-15-7-11(5-6-16(15)26-9-17(23)25)18-21-10-22-24(18)8-12-13(19)3-2-4-14(12)20/h2-7,10H,8-9H2,1H3
• InChIKey: LDJOZVLUPVOCKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-4-methyl-2H-1,4-benzoxazin-3-one
• 别名: 6-[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-4-methyl-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8559246
• LogD (pH = 7.4): 2.8560092
• Log P: 2.8560104
• 摩尔折射率: 116.7539 cm^3
• 极化性: 36.14226 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.44
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3