(2,3-dihydro-1-benzofuran-2-ylmethyl)({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})methylamine

• ChemBase编号: 469869
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(ccn1)CCOC)CN(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: COCCn1ccnc1CN(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C17H23N3O2/c1-19(13-17-18-7-8-20(17)9-10-21-2)12-15-11-14-5-3-4-6-16(14)22-15/h3-8,15H,9-13H2,1-2H3
• InChIKey: CEVPHYIZQSCQFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47358453
• LogD (pH = 7.4): 1.6711458
• Log P: 1.7897447
• 摩尔折射率: 86.3547 cm^3
• 极化性: 33.47275 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.86
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7