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

• ChemBase编号: 462794
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: COc1cc2CCCc2cc1CN(CCCc1nccn1C)C
• InChI: InChI=1S/C19H27N3O/c1-21(10-5-8-19-20-9-11-22(19)2)14-17-12-15-6-4-7-16(15)13-18(17)23-3/h9,11-13H,4-8,10,14H2,1-3H3
• InChIKey: DVHWJADZKRTRDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.19
• LOG S: -3.2
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 95.1906 cm^3
• 极化性: 36.316074 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66815156
• LogD (pH = 7.4): 1.6709383
• Log P: 3.1931765