1-[2-(4-phenylphenyl)acetyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 397860
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: N1(C(=O)CCN(C(=O)Cc2ccc(c3ccccc3)cc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)Cc1ccncc1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H25N3O2/c29-24-12-15-27(16-17-28(24)19-21-10-13-26-14-11-21)25(30)18-20-6-8-23(9-7-20)22-4-2-1-3-5-22/h1-11,13-14H,12,15-19H2
• InChIKey: JRQIFEQDVBGACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-phenylphenyl)acetyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(4-phenylphenyl)acetyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-(4-biphenylylacetyl)-4-(4-pyridinylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4797065
• LogD (pH = 7.4): 2.5876906
• Log P: 2.5893104
• 摩尔折射率: 117.0037 cm^3
• 极化性: 46.415596 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.2
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5