N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 401641
• 分子式: C27H27N3O2S
• 平均质量: 457.58718
• 单一同位素质量: 457.18239812
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1cc(OC2Cc3c(C2)cccc3)ccc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OC1Cc2c(C1)cccc2)c1cn2c(n1)scc2
• InChI: InChI=1S/C27H27N3O2S/c31-26(25-18-29-12-13-33-27(29)28-25)30(22-9-3-4-10-22)17-19-6-5-11-23(14-19)32-24-15-20-7-1-2-8-21(20)16-24/h1-2,5-8,11-14,18,22,24H,3-4,9-10,15-17H2
• InChIKey: QCZDYJGSHJEPAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-cyclopentyl-N-[3-(2,3-dihydro-1H-inden-2-yloxy)benzyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5113554
• LogD (pH = 7.4): 5.511387
• Log P: 5.5113873
• 摩尔折射率: 141.8486 cm^3
• 极化性: 49.631058 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.31
• LOG S: -7.26
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6