3-(2-fluorophenoxy)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)azetidine-1-carboxamide

• ChemBase编号: 442560
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: C(=O)(N1CC(C1)Oc1c(F)cccc1)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H19FN2O4/c1-12-8-17-18(25-7-6-24-17)9-15(12)21-19(23)22-10-13(11-22)26-16-5-3-2-4-14(16)20/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,21,23)
• InChIKey: QOFYGZBYRNLCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxy)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(2-fluorophenoxy)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)azetidine-1-carboxamide
• 别名: 3-(2-fluorophenoxy)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.678742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0263104
• LogD (pH = 7.4): 3.0263102
• Log P: 3.0263104
• 摩尔折射率: 93.8595 cm^3
• 极化性: 35.370148 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.16
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3