1,1-dioxo-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 727962
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S1(=O)(=O)NC(C(=O)NCc2cc(no2)C(C)C)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C16H19N3O4S/c1-10(2)13-8-12(23-18-13)9-17-16(20)14-7-11-5-3-4-6-15(11)24(21,22)19-14/h3-6,8,10,14,19H,7,9H2,1-2H3,(H,17,20)
• InChIKey: YOYYNQAQVHEBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-dioxo-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• 极化性: 34.541954 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.028518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3334123
• LogD (pH = 7.4): 1.3325223
• Log P: 1.3334261
• 摩尔折射率: 88.696 cm^3

Provided by Chembridge

• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.36