N-[(5-ethylpyridin-2-yl)methyl]-N-[(2-methoxyphenyl)methyl]cyclopropanamine

• ChemBase编号: 315461
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N(C1CC1)(Cc1c(OC)cccc1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN(C1CC1)Cc1ccccc1OC
• InChI: InChI=1S/C19H24N2O/c1-3-15-8-9-17(20-12-15)14-21(18-10-11-18)13-16-6-4-5-7-19(16)22-2/h4-9,12,18H,3,10-11,13-14H2,1-2H3
• InChIKey: RINBICVBQHDBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-[(2-methoxyphenyl)methyl]cyclopropanamine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-[(2-methoxyphenyl)methyl]cyclopropanamine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-(2-methoxybenzyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.556725
• LogD (pH = 7.4): 3.6917193
• Log P: 3.7687986
• 摩尔折射率: 89.8508 cm^3
• 极化性: 35.177795 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -2.08
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7