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

• ChemBase编号: 699357
• 分子式: C19H30N4O4S
• 平均质量: 410.5309
• 单一同位素质量: 410.19877646
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1onc(c1)C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C19H30N4O4S/c1-15-11-17(27-21-15)14-22(2)13-16-12-20-19(23(16)9-6-10-26-3)28(24,25)18-7-4-5-8-18/h11-12,18H,4-10,13-14H2,1-3H3
• InChIKey: JPEZEGXGULYDPT-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)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1939961
• LogD (pH = 7.4): 1.2757146
• Log P: 1.2768626
• 摩尔折射率: 108.4863 cm^3
• 极化性: 42.198055 Å^3
• 极化表面积: 90.46 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: 8
• 质子供体: 0
• Log P: 1.15
• LOG S: -0.88
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9