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

• ChemBase编号: 330630
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: COc1cc2OCOc2cc1CN(CCCc1nccn1C)C
• InChI: InChI=1S/C17H23N3O3/c1-19(7-4-5-17-18-6-8-20(17)2)11-13-9-15-16(23-12-22-15)10-14(13)21-3/h6,8-10H,4-5,7,11-12H2,1-3H3
• InChIKey: GQZQEQWFVFOJRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6807793
• LogD (pH = 7.4): 0.7121464
• Log P: 1.8087243
• 摩尔折射率: 88.0763 cm^3
• 极化性: 34.136696 Å^3
• 极化表面积: 48.75 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: 0
• Log P: 1.93
• LOG S: -2.15
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 7