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

• ChemBase编号: 569913
• 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)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H27N3O5S/c1-21(13-16-14-26-17-7-4-5-8-18(17)27-16)12-15-11-20-19(28(3,23)24)22(15)9-6-10-25-2/h4-5,7-8,11,16H,6,9-10,12-14H2,1-3H3
• InChIKey: JHJJQFBQHMPNEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311268
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5746918
• LogD (pH = 7.4): 0.8471525
• Log P: 0.852013
• 摩尔折射率: 106.4321 cm^3
• 极化性: 42.116776 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: 1.62
• LOG S: -0.08
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 7