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

• ChemBase编号: 565547
• 分子式: C18H28N4O4S
• 平均质量: 396.50432
• 单一同位素质量: 396.1831264
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1nocc1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1nocc1)C
• InChI: InChI=1S/C18H28N4O4S/c1-21(13-15-8-11-26-20-15)14-16-12-19-18(22(16)9-5-10-25-2)27(23,24)17-6-3-4-7-17/h8,11-12,17H,3-7,9-10,13-14H2,1-2H3
• InChIKey: ZNXJERUZAXSGJB-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)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2905992
• LogD (pH = 7.4): 1.3067534
• Log P: 1.3069632
• 摩尔折射率: 103.4951 cm^3
• 极化性: 40.442852 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: 0.88
• LOG S: -0.13
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9