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

• ChemBase编号: 638740
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: c1(n(c(cn1)CN(Cc1ccncc1)CC)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1ccncc1)CC
• InChI: InChI=1S/C20H30N4O3S/c1-3-12-28(25,26)20-22-13-18(24(20)16-19-6-5-11-27-19)15-23(4-2)14-17-7-9-21-10-8-17/h7-10,13,19H,3-6,11-12,14-16H2,1-2H3
• InChIKey: VIMXYNOPVFUQDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3744594
• LogD (pH = 7.4): 1.7698318
• Log P: 1.7781255
• 摩尔折射率: 110.4552 cm^3
• 极化性: 43.50731 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.68
• LOG S: -0.04
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7