3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 645688
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: n1(c(ncc1)c1cc(O)ccc1)Cc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1Cn1ccnc1c1cccc(c1)O
• InChI: InChI=1S/C19H18N2O4/c1-23-16-11-18-17(24-7-8-25-18)10-14(16)12-21-6-5-20-19(21)13-3-2-4-15(22)9-13/h2-6,9-11,22H,7-8,12H2,1H3
• InChIKey: LRMVRXRSIYHNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]imidazol-2-yl}phenol
• 别名: 3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.525476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.327304
• LogD (pH = 7.4): 2.8583543
• Log P: 2.8795912
• 摩尔折射率: 103.0252 cm^3
• 极化性: 36.1914 Å^3
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.17
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 4