methyl 3-methoxy-5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}benzoate

• ChemBase编号: 676139
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2cc(C(=O)OC)cc(c2)OC)CCC1
• Canonical SMILES: COc1cc(cc(c1)C(=O)OC)C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H23N3O5/c1-11(2)16-20-17(27-21-16)15-6-5-7-22(15)18(23)12-8-13(19(24)26-4)10-14(9-12)25-3/h8-11,15H,5-7H2,1-4H3
• InChIKey: CWRNCWAORHXQCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methoxy-5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-5-methoxybenzoate
• 别名: methyl 3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-5-methoxybenzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0415113
• LogD (pH = 7.4): 3.0415113
• Log P: 3.0415113
• 摩尔折射率: 99.0861 cm^3
• 极化性: 36.976994 Å^3
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.34
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 6