N-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 580539
• 分子式: C25H32N4OS
• 平均质量: 436.61278
• 单一同位素质量: 436.22968266
• SMILES: c1(c(n2c(n1)scc2)CN(C1c2c(CCC1)cccc2)C)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN(C1CCCc3c1cccc3)C)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C25H32N4OS/c1-27(21-13-9-11-19-10-5-6-12-20(19)21)18-22-23(26-25-29(22)16-17-31-25)24(30)28-14-7-3-2-4-8-15-28/h5-6,10,12,16-17,21H,2-4,7-9,11,13-15,18H2,1H3
• InChIKey: GVPUCQPFZRVBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4142268
• LogD (pH = 7.4): 4.165433
• Log P: 4.7912607
• 摩尔折射率: 138.5708 cm^3
• 极化性: 48.330265 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 4.65
• LOG S: -3.49
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4