2-[4-(5-methyl-2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase编号: 668336
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)C2Nc3c(C2)cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)CC(N2)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N4OS/c1-14-6-7-16-15(12-14)13-18(22-16)20(26)24-8-10-25(11-9-24)21-23-17-4-2-3-5-19(17)27-21/h2-7,12,18,22H,8-11,13H2,1H3
• InChIKey: VIELFIWSSOBJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC传统名: 2-[4-(5-methyl-2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• 别名: 2-{4-[(5-methyl-2,3-dihydro-1H-indol-2-yl)carbonyl]-1-piperazinyl}-1,3-benzothiazole

理论计算性质

JChem

• Acid pKa: 15.744973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8918157
• LogD (pH = 7.4): 3.8923914
• Log P: 3.8923986
• 摩尔折射率: 109.1407 cm^3
• 极化性: 41.887077 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.17
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2