(1H-imidazol-2-ylmethyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine

• ChemBase编号: 783282
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c12c(OCO2)cc(cc1OC)CN(Cc1ncc[nH]1)C
• Canonical SMILES: COc1cc(CN(Cc2[nH]ccn2)C)cc2c1OCO2
• InChI: InChI=1S/C14H17N3O3/c1-17(8-13-15-3-4-16-13)7-10-5-11(18-2)14-12(6-10)19-9-20-14/h3-6H,7-9H2,1-2H3,(H,15,16)
• InChIKey: IWPAKYRFKBAUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• 别名: (1H-imidazol-2-ylmethyl)[(7-methoxy-1,3-benzodioxol-5-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07345004
• LogD (pH = 7.4): 1.0081341
• Log P: 1.0593743
• 摩尔折射率: 73.7252 cm^3
• 极化性: 28.779924 Å^3
• 极化表面积: 59.61 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.17
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5