3,5,7-trimethyl-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-1H-indole

• ChemBase编号: 394237
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C20H25N5O2/c1-12-9-13(2)18-16(10-12)14(3)19(22-18)20(26)25-7-5-24(6-8-25)11-17-21-15(4)27-23-17/h9-10,22H,5-8,11H2,1-4H3
• InChIKey: AAFORDIFQDICND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-1H-indole
• 别名: 3,5,7-trimethyl-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 14.053687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.746131
• LogD (pH = 7.4): 2.768012
• Log P: 2.7682984
• 摩尔折射率: 106.2476 cm^3
• 极化性: 40.12935 Å^3
• 极化表面积: 78.26 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: 1
• Log P: 1.32
• LOG S: -3.0
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3