4-[(3-oxo-1,4-diazepan-1-yl)methyl]-N-[2-(propan-2-yloxy)phenyl]benzamide

• ChemBase编号: 539206
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1c(OC(C)C)cccc1)c1ccc(CN2CC(=O)NCCC2)cc1
• Canonical SMILES: O=C1NCCCN(C1)Cc1ccc(cc1)C(=O)Nc1ccccc1OC(C)C
• InChI: InChI=1S/C22H27N3O3/c1-16(2)28-20-7-4-3-6-19(20)24-22(27)18-10-8-17(9-11-18)14-25-13-5-12-23-21(26)15-25/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: RZAACJHEEKSSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-oxo-1,4-diazepan-1-yl)methyl]-N-[2-(propan-2-yloxy)phenyl]benzamide
• IUPAC传统名: N-(2-isopropoxyphenyl)-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzamide
• 别名: N-(2-isopropoxyphenyl)-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.484385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9348293
• LogD (pH = 7.4): 2.2710047
• Log P: 2.4053907
• 摩尔折射率: 111.4647 cm^3
• 极化性: 42.18794 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.24
• LOG S: -3.9
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6