2-[4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenoxy]ethan-1-amine

• ChemBase编号: 372171
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: O1c2c(CC(C1)Cc1ccc(cc1)OCCN)cccc2
• Canonical SMILES: NCCOc1ccc(cc1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H21NO2/c19-9-10-20-17-7-5-14(6-8-17)11-15-12-16-3-1-2-4-18(16)21-13-15/h1-8,15H,9-13,19H2
• InChIKey: UTOSNTLKAYIWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenoxy]ethan-1-amine
• IUPAC传统名: 2-[4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenoxy]ethanamine
• 别名: 2-[4-(3,4-dihydro-2H-chromen-3-ylmethyl)phenoxy]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3271242
• LogD (pH = 7.4): 1.4327624
• Log P: 3.288722
• 摩尔折射率: 84.0124 cm^3
• 极化性: 32.98492 Å^3
• 极化表面积: 44.48 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.21
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 5