8-methoxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 735364
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: O1c2c(CC(NCc3ccc(cc3)C)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1ccc(cc1)C
• InChI: InChI=1S/C18H21NO2/c1-13-6-8-14(9-7-13)11-19-16-10-15-4-3-5-17(20-2)18(15)21-12-16/h3-9,16,19H,10-12H2,1-2H3
• InChIKey: AWROGUBVSNSTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)(4-methylbenzyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49831694
• LogD (pH = 7.4): 1.7589924
• Log P: 3.6310499
• 摩尔折射率: 84.3424 cm^3
• 极化性: 32.983303 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -3.33
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 3