methyl 2-{4-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase编号: 472719
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)CCn1c(nnc1)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)CCn1cnnc1C
• InChI: InChI=1S/C16H18N4O4/c1-11-18-17-10-19(11)7-8-20-12-5-3-4-6-13(12)24-14(16(20)22)9-15(21)23-2/h3-6,10,14H,7-9H2,1-2H3
• InChIKey: CLYIEFGJJFXXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24008487
• LogD (pH = 7.4): -0.23894814
• Log P: -0.23893362
• 摩尔折射率: 85.8368 cm^3
• 极化性: 32.50592 Å^3
• 极化表面积: 86.55 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: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.38
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6