3-cyclopropyl-5-[(2S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 781528
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(onc1C1CC1)[C@H]1N(CC2=Cc3c(OC2)ccc(c3)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCC[C@H]1c1onc(n1)C1CC1
• InChI: InChI=1S/C20H23N3O3/c1-24-16-6-7-18-15(10-16)9-13(12-25-18)11-23-8-2-3-17(23)20-21-19(22-26-20)14-4-5-14/h6-7,9-10,14,17H,2-5,8,11-12H2,1H3/t17-/m0/s1
• InChIKey: DQCBHJKQDHUZDK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[(2S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-cyclopropyl-5-[(2S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-cyclopropyl-5-{(2S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9647852
• LogD (pH = 7.4): 3.1212811
• Log P: 3.2025664
• 摩尔折射率: 99.5067 cm^3
• 极化性: 37.580605 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.79
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5