3,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 563408
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C20H22N2O4/c1-11-4-5-16-13(3)19(25-18(16)6-11)20(23)21-17-10-24-9-14(17)8-15-7-12(2)22-26-15/h4-7,14,17H,8-10H2,1-3H3,(H,21,23)/t14-,17+/m1/s1
• InChIKey: MEKHUMKCBZPJPM-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.155306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3724558
• LogD (pH = 7.4): 2.372461
• Log P: 2.3724613
• 摩尔折射率: 97.6216 cm^3
• 极化性: 37.589184 Å^3
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.21
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 4