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

• ChemBase编号: 334542
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: c1(n(c(cn1)CN(Cc1nocc1)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1nocc1)C
• InChI: InChI=1S/C17H26N4O4S/c1-3-9-26(22,23)17-18-10-15(21(17)13-16-5-4-7-24-16)12-20(2)11-14-6-8-25-19-14/h6,8,10,16H,3-5,7,9,11-13H2,1-2H3
• InChIKey: GRKFVMRVLCWWDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0687159
• LogD (pH = 7.4): 1.0847983
• Log P: 1.0850073
• 摩尔折射率: 98.7833 cm^3
• 极化性: 38.611607 Å^3
• 极化表面积: 90.46 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: 8
• 质子供体: 0
• Log P: 0.63
• LOG S: 0.06
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 7