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

• ChemBase编号: 540413
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)C(C)C)CCC2)n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCC[C@H]1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-12(2)18-21-19(27-22-18)16-6-5-9-24(16)20(25)17-11-13-10-14(26-4)7-8-15(13)23(17)3/h7-8,10-12,16H,5-6,9H2,1-4H3/t16-/m0/s1
• InChIKey: MXBFJPMTOSJJAP-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2164552
• LogD (pH = 7.4): 3.2164552
• Log P: 3.2164552
• 摩尔折射率: 102.9215 cm^3
• 极化性: 39.43505 Å^3

Provided by Chembridge

• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.52