{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 345048
• 分子式: C18H26N4O3S2
• 平均质量: 410.55404
• 单一同位素质量: 410.14463271
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1nccs1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1nccs1
• InChI: InChI=1S/C18H26N4O3S2/c1-21(12-17-19-6-8-26-17)10-15-9-20-18(27(23,24)13-14-4-5-14)22(15)11-16-3-2-7-25-16/h6,8-9,14,16H,2-5,7,10-13H2,1H3
• InChIKey: HVQVKSQJYIPSOU-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}(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2539741
• LogD (pH = 7.4): 1.2719619
• Log P: 1.2721962
• 摩尔折射率: 105.0683 cm^3
• 极化性: 41.51325 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.91
• LOG S: -0.77
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9