1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-(2-methoxynaphthalen-1-yl)-1H-imidazole

• ChemBase编号: 656865
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(n([C@H]2[C@@H](COC)CCC2)ccn1)c1c2c(ccc1OC)cccc2
• Canonical SMILES: COC[C@H]1CCC[C@H]1n1ccnc1c1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C21H24N2O2/c1-24-14-16-7-5-9-18(16)23-13-12-22-21(23)20-17-8-4-3-6-15(17)10-11-19(20)25-2/h3-4,6,8,10-13,16,18H,5,7,9,14H2,1-2H3/t16-,18-/m1/s1
• InChIKey: MWGRZJCRWRBAFY-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-(2-methoxynaphthalen-1-yl)-1H-imidazole
• IUPAC传统名: 1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-(2-methoxynaphthalen-1-yl)imidazole
• 别名: 1-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-2-(2-methoxy-1-naphthyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.525442
• LogD (pH = 7.4): 3.8941376
• Log P: 3.9027069
• 摩尔折射率: 109.3904 cm^3
• 极化性: 40.263817 Å^3
• 极化表面积: 36.28 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.54
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 5