[(8-methoxy-2H-chromen-3-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 525311
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: O1c2c(C=C(C1)CN(CCCc1n(ccn1)C)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN(CCCc1nccn1C)C
• InChI: InChI=1S/C19H25N3O2/c1-21(10-5-8-18-20-9-11-22(18)2)13-15-12-16-6-4-7-17(23-3)19(16)24-14-15/h4,6-7,9,11-12H,5,8,10,13-14H2,1-3H3
• InChIKey: LPYRFLMNEKYOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-2H-chromen-3-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: [(8-methoxy-2H-chromen-3-yl)methyl](methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-[(8-methoxy-2H-chromen-3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8161172
• LogD (pH = 7.4): 0.48860836
• Log P: 2.1189024
• 摩尔折射率: 96.8866 cm^3
• 极化性: 36.978798 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.75
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7