5-chloro-3-methyl-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-1H-indole

• ChemBase编号: 389898
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H22ClN5O/c1-12-15-9-14(19)3-4-16(15)21-17(12)10-23-5-7-24(8-6-23)11-18-20-13(2)25-22-18/h3-4,9,21H,5-8,10-11H2,1-2H3
• InChIKey: DHCJSVBBNXAXOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.65206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1277484
• LogD (pH = 7.4): 2.7198792
• Log P: 3.0160072
• 摩尔折射率: 100.6409 cm^3
• 极化性: 38.989803 Å^3
• 极化表面积: 61.19 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.62
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4