(1,3-benzoxazol-2-ylmethyl)({[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 772493
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(n(c(cn1)CN(Cc1nc2c(o1)cccc2)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C19H26N4O3S/c1-4-6-11-23-15(12-20-19(23)27(24,25)5-2)13-22(3)14-18-21-16-9-7-8-10-17(16)26-18/h7-10,12H,4-6,11,13-14H2,1-3H3
• InChIKey: XJTZTQKRGAEZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzoxazol-2-ylmethyl)({[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (1,3-benzoxazol-2-ylmethyl)({[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl})methylamine
• 别名: (1,3-benzoxazol-2-ylmethyl){[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3656964
• LogD (pH = 7.4): 2.4405212
• Log P: 2.4415636
• 摩尔折射率: 104.9505 cm^3
• 极化性: 42.404835 Å^3
• 极化表面积: 81.23 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: 2.73
• LOG S: -1.48
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 6