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

• ChemBase编号: 385091
• 分子式: C18H28N4O3S2
• 平均质量: 412.56992
• 单一同位素质量: 412.16028278
• SMILES: c1(n(c(cn1)CN(Cc1nc(sc1)C)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C18H28N4O3S2/c1-4-8-27(23,24)18-19-9-16(22(18)12-17-6-5-7-25-17)11-21(3)10-15-13-26-14(2)20-15/h9,13,17H,4-8,10-12H2,1-3H3
• InChIKey: PJEYAIWTOFSRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: N-methyl-1-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4818383
• LogD (pH = 7.4): 1.5020554
• Log P: 1.5023195
• 摩尔折射率: 106.9904 cm^3
• 极化性: 42.147877 Å^3
• 极化表面积: 77.32 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: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.04
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7