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

• ChemBase编号: 607771
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1nc(sc1)CC
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1csc(n1)CC
• InChI: InChI=1S/C17H18N2O4S/c1-3-15-18-11(10-24-15)9-19-12-6-4-5-7-13(12)23-14(17(19)21)8-16(20)22-2/h4-7,10,14H,3,8-9H2,1-2H3
• InChIKey: UXAPHZJLINJVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[(2-ethyl-1,3-thiazol-4-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9791162
• LogD (pH = 7.4): 1.9798553
• Log P: 1.9798647
• 摩尔折射率: 87.6058 cm^3
• 极化性: 34.325775 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.98
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6