N-[(2-methoxyphenyl)methyl]-N-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}cyclopropanamine

• ChemBase编号: 434106
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nn[nH]n1)c1ccc(CN(C2CC2)Cc2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1CN(C1CC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C19H21N5O/c1-25-18-5-3-2-4-16(18)13-24(17-10-11-17)12-14-6-8-15(9-7-14)19-20-22-23-21-19/h2-9,17H,10-13H2,1H3,(H,20,21,22,23)
• InChIKey: KSURDQQJECSNKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}cyclopropanamine
• 别名: N-(2-methoxybenzyl)-N-[4-(2H-tetrazol-5-yl)benzyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 7.588038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6594573
• LogD (pH = 7.4): 3.2412972
• Log P: 3.1739633
• 摩尔折射率: 110.2499 cm^3
• 极化性: 37.773926 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.64
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7