1-[4-(2-methylpropyl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 652820
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(cc2)CC(C)C)CC1)Cc1cnccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCC(=O)N(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H27N3O2/c1-17(2)14-18-5-7-20(8-6-18)22(27)24-11-9-21(26)25(13-12-24)16-19-4-3-10-23-15-19/h3-8,10,15,17H,9,11-14,16H2,1-2H3
• InChIKey: QXQATCCOSLJKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpropyl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[4-(2-methylpropyl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-(4-isobutylbenzoyl)-4-(3-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): 2.5792234
• LogD (pH = 7.4): 2.6504877
• Log P: 2.6514974
• 摩尔折射率: 106.6079 cm^3
• 极化性: 40.66802 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: 2.8
• LOG S: -2.76
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4