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

• ChemBase编号: 425456
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(n(c(cn1)CN(CCn1ccc2c1cccc2)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C23H32N4O3S/c1-3-15-31(28,29)23-24-16-20(27(23)18-21-8-6-14-30-21)17-25(2)12-13-26-11-10-19-7-4-5-9-22(19)26/h4-5,7,9-11,16,21H,3,6,8,12-15,17-18H2,1-2H3
• InChIKey: VGRGBQUQZFLSJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3304565
• LogD (pH = 7.4): 3.0167518
• Log P: 3.0386758
• 摩尔折射率: 123.3231 cm^3
• 极化性: 49.51644 Å^3
• 极化表面积: 69.36 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: 3.49
• LOG S: -2.66
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 8