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

• ChemBase编号: 545528
• 分子式: C18H27N3O3S2
• 平均质量: 397.55528
• 单一同位素质量: 397.14938374
• SMILES: c1(n(c(cn1)CN(Cc1cscc1)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1cscc1)C
• InChI: InChI=1S/C18H27N3O3S2/c1-3-9-26(22,23)18-19-10-16(21(18)13-17-5-4-7-24-17)12-20(2)11-15-6-8-25-14-15/h6,8,10,14,17H,3-5,7,9,11-13H2,1-2H3
• InChIKey: KVVPITSZOWCTSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0799327
• LogD (pH = 7.4): 2.4129972
• Log P: 2.419432
• 摩尔折射率: 104.9693 cm^3
• 极化性: 41.23928 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 2.3
• LOG S: -1.14
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7