(3aS,6aR)-N-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase编号: 576231
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCc1occc1)C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NCc1ccco1
• InChI: InChI=1S/C19H21N3O5/c1-25-16-7-3-2-5-13(16)10-22-15-11-21(12-17(15)27-19(22)24)18(23)20-9-14-6-4-8-26-14/h2-8,15,17H,9-12H2,1H3,(H,20,23)/t15-,17+/m0/s1
• InChIKey: IWJZWRMIRQVCEI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-N-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC传统名: (3aS,6aR)-N-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• 别名: (3aS*,6aR*)-N-(2-furylmethyl)-3-(2-methoxybenzyl)-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.180465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3000302
• LogD (pH = 7.4): 1.3000301
• Log P: 1.3000302
• 摩尔折射率: 95.2283 cm^3
• 极化性: 36.901466 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.49
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4