3-methyl-4-(1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole

• ChemBase编号: 400131
• 分子式: C19H31N5O3S
• 平均质量: 409.54614
• 单一同位素质量: 409.21476088
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(c2nonc2C)CCC1)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN1CCCC1c1nonc1C)C
• InChI: InChI=1S/C19H31N5O3S/c1-13(2)8-10-24-16(11-20-19(24)28(25,26)14(3)4)12-23-9-6-7-17(23)18-15(5)21-27-22-18/h11,13-14,17H,6-10,12H2,1-5H3
• InChIKey: HTSGEQKGFNWJMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-(1-{[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• 别名: 3-(1-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.274877
• LogD (pH = 7.4): 2.2967165
• Log P: 2.297002
• 摩尔折射率: 109.569 cm^3
• 极化性: 42.469143 Å^3
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.03
• LOG S: -1.33
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6