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

• ChemBase编号: 412978
• 分子式: C17H17F2NO2
• 平均质量: 305.3191864
• 单一同位素质量: 305.12273523
• SMILES: O1c2c(CC(NCc3cc(c(cc3)F)F)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H17F2NO2/c1-21-16-4-2-3-12-8-13(10-22-17(12)16)20-9-11-5-6-14(18)15(19)7-11/h2-7,13,20H,8-10H2,1H3
• InChIKey: MJXVYXBBSRIXGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4239357
• LogD (pH = 7.4): 1.9719517
• Log P: 3.4030325
• 摩尔折射率: 79.734 cm^3
• 极化性: 30.545383 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: 3.78
• LOG S: -3.45
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 3