(5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase编号: 631147
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(n(Cc2c(cc3c(c2)CCC3)OC)ccn1)c1oc(cc1)CO
• Canonical SMILES: COc1cc2CCCc2cc1Cn1ccnc1c1ccc(o1)CO
• InChI: InChI=1S/C19H20N2O3/c1-23-18-10-14-4-2-3-13(14)9-15(18)11-21-8-7-20-19(21)17-6-5-16(12-22)24-17/h5-10,22H,2-4,11-12H2,1H3
• InChIKey: MSIAXCVDCIKOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]imidazol-2-yl}furan-2-yl)methanol
• 别名: (5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H-imidazol-2-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.705423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.808993
• LogD (pH = 7.4): 2.8894567
• Log P: 2.8906076
• 摩尔折射率: 102.0524 cm^3
• 极化性: 35.2535 Å^3
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.21
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 5