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

• ChemBase编号: 835882
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: c1(n(c(cn1)CN(Cc1cnccc1)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H28N4O3S/c1-3-10-27(24,25)19-21-12-17(23(19)15-18-7-5-9-26-18)14-22(2)13-16-6-4-8-20-11-16/h4,6,8,11-12,18H,3,5,7,9-10,13-15H2,1-2H3
• InChIKey: FCICLSZWJVJXRA-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})(pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl({[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: N-methyl-1-[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2064669
• LogD (pH = 7.4): 1.4178342
• Log P: 1.4213176
• 摩尔折射率: 105.7066 cm^3
• 极化性: 41.669987 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: 1.15
• LOG S: -0.28
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7