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

• ChemBase编号: 528585
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H23N5O3/c1-13-20-18(21-27-13)12-23-6-8-24(9-7-23)19(25)17-11-14-10-15(26-3)4-5-16(14)22(17)2/h4-5,10-11H,6-9,12H2,1-3H3
• InChIKey: SWXWDWJXOBOLGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2883145
• LogD (pH = 7.4): 1.3081219
• Log P: 1.3083805
• 摩尔折射率: 102.4839 cm^3
• 极化性: 39.1264 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.42
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 4