2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 699567
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c(scc1C(=O)N)N1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C19H24N4O2S/c1-25-17-10-14-4-2-3-13(14)9-15(17)11-22-5-7-23(8-6-22)19-21-16(12-26-19)18(20)24/h9-10,12H,2-8,11H2,1H3,(H2,20,24)
• InChIKey: ROEMUSGYYSMPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.214373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7537147
• LogD (pH = 7.4): 2.9829576
• Log P: 3.0824301
• 摩尔折射率: 103.8818 cm^3
• 极化性: 38.859264 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.19
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5