4-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 546621
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC(=O)N1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C21H20FN3O3/c1-23-18-5-3-2-4-16(18)21(28)24(12-19(23)26)13-20(27)25-11-10-17(25)14-6-8-15(22)9-7-14/h2-9,17H,10-13H2,1H3
• InChIKey: MHEJGDHVFXUIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

Provided by Chembridge

• Log P: 0.89
• LOG S: -2.74
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 101.4454 cm^3
• 极化性: 38.142902 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.363472
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0081134
• LogD (pH = 7.4): 1.0081135
• Log P: 1.0081135