{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 529779
• 分子式: C17H25N3O3S2
• 平均质量: 383.5287
• 单一同位素质量: 383.13373368
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1cscc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1cscc1)C
• InChI: InChI=1S/C17H25N3O3S2/c1-19(10-15-5-8-24-12-15)11-16-9-18-17(20(16)6-7-23-2)25(21,22)13-14-3-4-14/h5,8-9,12,14H,3-4,6-7,10-11,13H2,1-2H3
• InChIKey: ZXZJZAKIPAMDRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5154656
• LogD (pH = 7.4): 1.8486756
• Log P: 1.8551143
• 摩尔折射率: 100.4275 cm^3
• 极化性: 39.405193 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.0
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9