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

• ChemBase编号: 787282
• 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(CCc1ncccc1)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(CCc1ccccn1)C
• InChI: InChI=1S/C20H30N4O3S/c1-3-13-28(25,26)20-22-14-18(24(20)16-19-8-6-12-27-19)15-23(2)11-9-17-7-4-5-10-21-17/h4-5,7,10,14,19H,3,6,8-9,11-13,15-16H2,1-2H3
• InChIKey: VNIRTSWWKHPLHI-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})[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl})[2-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9677101
• LogD (pH = 7.4): 1.7140915
• Log P: 1.7398022
• 摩尔折射率: 109.8838 cm^3
• 极化性: 43.43547 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: 1.48
• LOG S: -1.48
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8