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

• ChemBase编号: 438915
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1n(cnn1)C(C)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1nncn1C(C)C
• InChI: InChI=1S/C17H20N4O4/c1-11(2)21-10-18-19-15(21)9-20-12-6-4-5-7-13(12)25-14(17(20)23)8-16(22)24-3/h4-7,10-11,14H,8-9H2,1-3H3
• InChIKey: XHVJNLWTWYINEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-oxo-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
• IUPAC传统名: methyl 2-{4-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-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): 0.4071919
• LogD (pH = 7.4): 0.40730193
• Log P: 0.40730333
• 摩尔折射率: 90.4141 cm^3
• 极化性: 34.330486 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: 1.72
• LOG S: -3.18
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6