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

• ChemBase编号: 793518
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: C1(=Cc2c(OC=C1)cccc2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C20H20N2O4/c1-13-8-17(26-22-13)10-16-11-24-12-18(16)21-20(23)15-6-7-25-19-5-3-2-4-14(19)9-15/h2-9,16,18H,10-12H2,1H3,(H,21,23)/t16-,18+/m1/s1
• InChIKey: YVMFKHOBBPMJOM-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzoxepine-4-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.638741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5480704
• LogD (pH = 7.4): 1.5480767
• Log P: 1.5480769
• 摩尔折射率: 97.7481 cm^3
• 极化性: 36.803417 Å^3
• 极化表面积: 73.59 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: 1.11
• LOG S: -2.72
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 4