1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 439899
• 分子式: C21H22ClFN2O
• 平均质量: 372.8635832
• 单一同位素质量: 372.14046923
• SMILES: N1(C(=O)CCN(C/C(=C/c2ccccc2)/Cl)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC(=O)N(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H22ClFN2O/c22-19(13-17-5-2-1-3-6-17)16-24-10-9-21(26)25(12-11-24)15-18-7-4-8-20(23)14-18/h1-8,13-14H,9-12,15-16H2/b19-13-
• InChIKey: VOHXXTNQCYLFPC-UYRXBGFRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-(3-fluorobenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1171088
• LogD (pH = 7.4): 3.7912357
• Log P: 3.812377
• 摩尔折射率: 104.8951 cm^3
• 极化性: 39.80814 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.69
• LOG S: -3.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5