N-[(4-ethoxyphenyl)methyl]-N-{[3-(3-methoxyphenyl)oxolan-3-yl]methyl}cyclopropanamine

• ChemBase编号: 772551
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: C1(CN(C2CC2)Cc2ccc(cc2)OCC)(c2cc(OC)ccc2)COCC1
• Canonical SMILES: CCOc1ccc(cc1)CN(C1CC1)CC1(COCC1)c1cccc(c1)OC
• InChI: InChI=1S/C24H31NO3/c1-3-28-22-11-7-19(8-12-22)16-25(21-9-10-21)17-24(13-14-27-18-24)20-5-4-6-23(15-20)26-2/h4-8,11-12,15,21H,3,9-10,13-14,16-18H2,1-2H3
• InChIKey: BXJLJMCXTAQLLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N-{[3-(3-methoxyphenyl)oxolan-3-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-N-{[3-(3-methoxyphenyl)oxolan-3-yl]methyl}cyclopropanamine
• 别名: N-(4-ethoxybenzyl)-N-{[3-(3-methoxyphenyl)tetrahydrofuran-3-yl]methyl}cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7486772
• LogD (pH = 7.4): 2.190743
• Log P: 4.066603
• 摩尔折射率: 112.5185 cm^3
• 极化性: 44.061813 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.46
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 9