1-(cyclohex-1-ene-1-carbonyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 746884
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: N1(C(=O)CCN(C(=O)C2=CCCCC2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)C1=CCCCC1
• InChI: InChI=1S/C19H23FN2O2/c20-17-8-4-5-15(13-17)14-22-12-11-21(10-9-18(22)23)19(24)16-6-2-1-3-7-16/h4-6,8,13H,1-3,7,9-12,14H2
• InChIKey: CIMUDEIMOKHCII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-1-ene-1-carbonyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(cyclohex-1-ene-1-carbonyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(1-cyclohexen-1-ylcarbonyl)-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): 2.4320078
• LogD (pH = 7.4): 2.4320095
• Log P: 2.4320095
• 摩尔折射率: 91.597 cm^3
• 极化性: 34.65231 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3