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

• ChemBase编号: 744000
• 分子式: C21H29N5O3S
• 平均质量: 431.55166
• 单一同位素质量: 431.19911081
• SMILES: c1(n(c(cn1)CN(Cc1nc2c([nH]1)cccc2)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H29N5O3S/c1-3-11-30(27,28)21-22-12-16(26(21)14-17-7-6-10-29-17)13-25(2)15-20-23-18-8-4-5-9-19(18)24-20/h4-5,8-9,12,17H,3,6-7,10-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: QZCPDNHSIGAHKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480394
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8474443
• LogD (pH = 7.4): 1.9960881
• Log P: 1.9984146
• 摩尔折射率: 116.101 cm^3
• 极化性: 46.87011 Å^3
• 极化表面积: 93.11 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: 1
• Log P: 2.07
• LOG S: -2.5
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7