N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 833837
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H21N3O3/c1-19-6-5-18-17(19)10-20(13-3-4-13)9-12-7-15-16(23-11-22-15)8-14(12)21-2/h5-8,13H,3-4,9-11H2,1-2H3
• InChIKey: NFDLRLOXLLOPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9944078
• LogD (pH = 7.4): 1.7199632
• Log P: 1.7486149
• 摩尔折射率: 85.8331 cm^3
• 极化性: 33.487595 Å^3
• 极化表面积: 48.75 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.27
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6