(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 610003
• 分子式: C19H27N3O5S
• 平均质量: 409.49978
• 单一同位素质量: 409.16714198
• SMILES: c1(n(c(cn1)CN(CC1Oc2c(OC1)cccc2)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H27N3O5S/c1-4-28(23,24)19-20-11-15(22(19)9-10-25-3)12-21(2)13-16-14-26-17-7-5-6-8-18(17)27-16/h5-8,11,16H,4,9-10,12-14H2,1-3H3
• InChIKey: XKPLBQLABHAFTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.792175
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0257953
• LogD (pH = 7.4): 1.2962385
• Log P: 1.3010504
• 摩尔折射率: 106.2323 cm^3
• 极化性: 42.11656 Å^3
• 极化表面积: 82.89 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: 8
• 质子供体: 0
• Log P: 1.85
• LOG S: -0.54
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 7