2-{2-chloro-6-methoxy-4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenoxy}acetamide

• ChemBase编号: 564824
• 分子式: C16H22ClN3O4
• 平均质量: 355.81658
• 单一同位素质量: 355.12988388
• SMILES: N1(Cc2cc(c(c(c2)OC)OCC(=O)N)Cl)CCC(=O)NCC1C
• Canonical SMILES: COc1cc(CN2CCC(=O)NCC2C)cc(c1OCC(=O)N)Cl
• InChI: InChI=1S/C16H22ClN3O4/c1-10-7-19-15(22)3-4-20(10)8-11-5-12(17)16(13(6-11)23-2)24-9-14(18)21/h5-6,10H,3-4,7-9H2,1-2H3,(H2,18,21)(H,19,22)
• InChIKey: WQEOPBNSVBNSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-chloro-6-methoxy-4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{2-chloro-6-methoxy-4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenoxy}acetamide
• 别名: 2-{2-chloro-6-methoxy-4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 13.277182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2690047
• LogD (pH = 7.4): 0.102378815
• Log P: 0.251165
• 摩尔折射率: 90.1914 cm^3
• 极化性: 35.280025 Å^3
• 极化表面积: 93.89 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: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.87
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6