N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 752424
• 分子式: C15H20N2O5S
• 平均质量: 340.3947
• 单一同位素质量: 340.10929275
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2cc3c(N(CCO3)C)cc2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1ccc2c(c1)OCCN2C)C
• InChI: InChI=1S/C15H20N2O5S/c1-16-5-6-22-14-7-10(3-4-11(14)16)15(19)17(2)12-8-23(20,21)9-13(12)18/h3-4,7,12-13,18H,5-6,8-9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: XFYBLZPKOSCNMV-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.695168
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.86012816
• LogD (pH = 7.4): -0.8601254
• Log P: -0.8601252
• 摩尔折射率: 85.0871 cm^3
• 极化性: 33.156994 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.21
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 2