methyl 2-(3-oxo-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate

• ChemBase编号: 568982
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1c(nns1)C(C)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1snnc1C(C)C
• InChI: InChI=1S/C17H19N3O4S/c1-10(2)16-14(25-19-18-16)9-20-11-6-4-5-7-12(11)24-13(17(20)22)8-15(21)23-3/h4-7,10,13H,8-9H2,1-3H3
• InChIKey: UMTNULCGSVHDJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-oxo-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
• IUPAC传统名: methyl 2-{4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[(4-isopropyl-1,2,3-thiadiazol-5-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): 2.512068
• LogD (pH = 7.4): 2.5120687
• Log P: 2.5120687
• 摩尔折射率: 91.727 cm^3
• 极化性: 35.348137 Å^3
• 极化表面积: 81.62 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: 2.01
• LOG S: -3.56
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 6