1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 541611
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: N1(C(=O)CCN(C(=O)/C(=C/c2ccccc2)/F)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C22H23FN2O2/c1-17-7-5-6-10-19(17)16-25-14-13-24(12-11-21(25)26)22(27)20(23)15-18-8-3-2-4-9-18/h2-10,15H,11-14,16H2,1H3/b20-15-
• InChIKey: DHAIXARNLNAGNM-HKWRFOASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-4-(2-methylbenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• LogD (pH = 5.5): 3.1258805
• LogD (pH = 7.4): 3.1258805
• Log P: 3.1258805
• 摩尔折射率: 104.9628 cm^3
• 极化性: 39.463467 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0

Provided by Chembridge

• Log P: 4.04
• LOG S: -3.56
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0