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

• ChemBase编号: 432533
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H25N3O/c1-21-9-8-20-19(21)13-22(17-6-7-17)12-16-10-14-4-3-5-15(14)11-18(16)23-2/h8-11,17H,3-7,12-13H2,1-2H3
• InChIKey: KXSXPOSJURVLOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2343488
• LogD (pH = 7.4): 3.086663
• Log P: 3.133067
• 摩尔折射率: 92.9474 cm^3
• 极化性: 35.65949 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.92
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6