N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 358421
• 分子式: C13H18N2O5S
• 平均质量: 314.35742
• 单一同位素质量: 314.09364269
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2noc3c2CCCC3)[C@@H](C1)OC
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C13H18N2O5S/c1-19-11-7-21(17,18)6-9(11)14-13(16)12-8-4-2-3-5-10(8)20-15-12/h9,11H,2-7H2,1H3,(H,14,16)/t9-,11-/m1/s1
• InChIKey: JLPHRPFAEXITJW-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.578447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25277883
• LogD (pH = 7.4): -0.25278133
• Log P: -0.2527788
• 摩尔折射率: 74.6025 cm^3
• 极化性: 29.183502 Å^3
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.24
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 3