5-[(2S)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole

• ChemBase编号: 529692
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)C)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1noc(n1)[C@@H]1CCCN1C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C18H19N3O3/c1-10-6-7-13-11(2)16(23-15(13)9-10)18(22)21-8-4-5-14(21)17-19-12(3)20-24-17/h6-7,9,14H,4-5,8H2,1-3H3/t14-/m0/s1
• InChIKey: BCRIVWWQHWBSED-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2S)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
• 别名: 5-{(2S)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-2-pyrrolidinyl}-3-methyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.147002
• LogD (pH = 7.4): 3.147002
• Log P: 3.147002
• 摩尔折射率: 90.1972 cm^3
• 极化性: 34.18382 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 1.0
• LOG S: -2.43
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 2