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

• ChemBase编号: 315521
• 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)Cc1ncccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCC(=O)N(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C22H27N3O2/c1-17(2)15-18-6-8-19(9-7-18)22(27)24-12-10-21(26)25(14-13-24)16-20-5-3-4-11-23-20/h3-9,11,17H,10,12-16H2,1-2H3
• InChIKey: ACCFLAOTHBSWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpropyl)benzoyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[4-(2-methylpropyl)benzoyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-(4-isobutylbenzoyl)-4-(2-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): 2.7152834
• LogD (pH = 7.4): 2.7327418
• Log P: 2.7329693
• 摩尔折射率: 106.0857 cm^3
• 极化性: 40.668873 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: -3.0
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4