{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase编号: 786487
• 分子式: C19H30N4O3S2
• 平均质量: 426.5965
• 单一同位素质量: 426.17593284
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1nc(sc1)C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C19H30N4O3S2/c1-15-21-16(14-27-15)12-22(2)13-17-11-20-19(23(17)9-6-10-26-3)28(24,25)18-7-4-5-8-18/h11,14,18H,4-10,12-13H2,1-3H3
• InChIKey: RFKFCPFLNFWKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7037091
• LogD (pH = 7.4): 1.7240102
• Log P: 1.7242754
• 摩尔折射率: 111.7022 cm^3
• 极化性: 43.980877 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.06
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9