5-methoxy-1-methyl-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase编号: 825561
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C18H20N4O3/c1-11-17(20-25-19-11)15-5-4-8-22(15)18(23)16-10-12-9-13(24-3)6-7-14(12)21(16)2/h6-7,9-10,15H,4-5,8H2,1-3H3
• InChIKey: OSGWJLUDFUKFOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4999204
• LogD (pH = 7.4): 1.4999204
• Log P: 1.4999204
• 摩尔折射率: 93.5925 cm^3
• 极化性: 35.763348 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.25
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3