4-benzoyl-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 754938
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2ccccc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: O=C(c1ccccc1)N1CC(OCC2CC2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O3/c26-21-15-25(22(27)19-6-2-1-3-7-19)14-20(28-16-17-8-9-17)13-24(21)12-18-5-4-10-23-11-18/h1-7,10-11,17,20H,8-9,12-16H2
• InChIKey: ADLFOZQFAWWDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzoyl-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-benzoyl-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-benzoyl-6-(cyclopropylmethoxy)-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388058
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4460033
• LogD (pH = 7.4): 1.517266
• Log P: 1.5182756
• 摩尔折射率: 105.7724 cm^3
• 极化性: 40.716454 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.1
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6