1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 760452
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C1(C(=O)N2CCN(Cc3c(F)cccc3)CCC2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN2O3/c22-17-7-2-1-6-16(17)14-23-10-5-11-24(13-12-23)21(25)20-15-26-18-8-3-4-9-19(18)27-20/h1-4,6-9,20H,5,10-15H2
• InChIKey: JHTIHMGLQIPXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-(2-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 12.67973
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0687695
• LogD (pH = 7.4): 2.4415956
• Log P: 2.5909817
• 摩尔折射率: 100.2054 cm^3
• 极化性: 38.791637 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.83
• LOG S: -4.32
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3