{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase编号: 512457
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCOC)C)CC1OCCC1
• Canonical SMILES: COCCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)C
• InChI: InChI=1S/C17H29N3O4S/c1-19(7-9-23-2)11-15-10-18-17(25(21,22)13-14-5-6-14)20(15)12-16-4-3-8-24-16/h10,14,16H,3-9,11-13H2,1-2H3
• InChIKey: DVZUAMQECMDIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.33273718
• LogD (pH = 7.4): 0.75942993
• Log P: 0.7687883
• 摩尔折射率: 96.9638 cm^3
• 极化性: 38.498447 Å^3
• 极化表面积: 73.66 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: 0.9
• LOG S: 0.04
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9