{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 681770
• 分子式: C18H27N5O4S
• 平均质量: 409.50308
• 单一同位素质量: 409.17837537
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1nonc1C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1nonc1C
• InChI: InChI=1S/C18H27N5O4S/c1-13-17(21-27-20-13)11-22(2)9-15-8-19-18(28(24,25)12-14-5-6-14)23(15)10-16-4-3-7-26-16/h8,14,16H,3-7,9-12H2,1-2H3
• InChIKey: VTBPXVRJCLLXLK-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)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.3301453
• LogD (pH = 7.4): 0.341774
• Log P: 0.34192428
• 摩尔折射率: 104.9728 cm^3
• 极化性: 40.653336 Å^3
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.81
• LOG S: 0.04
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 9