N-[(3-methoxyphenyl)methyl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]cyclopropanamine

• ChemBase编号: 727336
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(c(nc[nH]1)C)CN(C1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN(C1CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H21N3O/c1-12-16(18-11-17-12)10-19(14-6-7-14)9-13-4-3-5-15(8-13)20-2/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,17,18)
• InChIKey: CKDZXWGMIWWNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-[(5-methyl-3H-imidazol-4-yl)methyl]cyclopropanamine
• 别名: N-(3-methoxybenzyl)-N-[(4-methyl-1H-imidazol-5-yl)methyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 14.055174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22837092
• LogD (pH = 7.4): 1.454543
• Log P: 1.8799102
• 摩尔折射率: 80.3115 cm^3
• 极化性: 31.023813 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -1.94
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6