N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(oxolan-3-ylmethyl)cyclopropanamine

• ChemBase编号: 558036
• 分子式: C13H21N3O
• 平均质量: 235.32534
• 单一同位素质量: 235.16846231
• SMILES: c1(n(ccn1)C)CN(C1CC1)CC1COCC1
• Canonical SMILES: Cn1ccnc1CN(C1CC1)CC1COCC1
• InChI: InChI=1S/C13H21N3O/c1-15-6-5-14-13(15)9-16(12-2-3-12)8-11-4-7-17-10-11/h5-6,11-12H,2-4,7-10H2,1H3
• InChIKey: JYZBKHVPOGSLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(oxolan-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-(oxolan-3-ylmethyl)cyclopropanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(tetrahydrofuran-3-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5115719
• LogD (pH = 7.4): 0.09383202
• Log P: 0.57735455
• 摩尔折射率: 67.5841 cm^3
• 极化性: 26.23493 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.003
• LOG S: 0.09
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5