2-(4-fluorophenyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidine

• ChemBase编号: 747833
• 分子式: C19H20FNO2
• 平均质量: 313.3660032
• 单一同位素质量: 313.14780711
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cc2c(cc1C)OCCO2
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H20FNO2/c1-13-10-18-19(23-9-8-22-18)11-15(13)12-21-7-6-17(21)14-2-4-16(20)5-3-14/h2-5,10-11,17H,6-9,12H2,1H3
• InChIKey: NUODOHQZCODRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidine
• 别名: 2-(4-fluorophenyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9623821
• LogD (pH = 7.4): 3.5046482
• Log P: 3.7565734
• 摩尔折射率: 87.9949 cm^3
• 极化性: 33.800632 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.12
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3