{2-[3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenoxy]ethyl}(methyl)amine

• ChemBase编号: 863692
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: O1c2c(CC(C1)Cc1cc(OCCNC)ccc1)cccc2
• Canonical SMILES: CNCCOc1cccc(c1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23NO2/c1-20-9-10-21-18-7-4-5-15(13-18)11-16-12-17-6-2-3-8-19(17)22-14-16/h2-8,13,16,20H,9-12,14H2,1H3
• InChIKey: KPQFAGRGYWJAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenoxy]ethyl}(methyl)amine
• IUPAC传统名: {2-[3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenoxy]ethyl}(methyl)amine
• 别名: 2-[3-(3,4-dihydro-2H-chromen-3-ylmethyl)phenoxy]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5464741
• LogD (pH = 7.4): 1.6313294
• Log P: 3.7213025
• 摩尔折射率: 88.787 cm^3
• 极化性: 34.83099 Å^3
• 极化表面积: 30.49 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: 1
• Log P: 4.05
• LOG S: -3.82
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 6