1-{[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 628499
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: N1(Cc2c(cc(c(c2)OCC)OC(C)C)Cl)CCC(=O)NCC1C
• Canonical SMILES: CCOc1cc(CN2CCC(=O)NCC2C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C18H27ClN2O3/c1-5-23-16-8-14(15(19)9-17(16)24-12(2)3)11-21-7-6-18(22)20-10-13(21)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,20,22)
• InChIKey: DIBYLTYKADECCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-(2-chloro-5-ethoxy-4-isopropoxybenzyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.252134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2264348
• LogD (pH = 7.4): 2.5721653
• Log P: 2.7103152
• 摩尔折射率: 96.2006 cm^3
• 极化性: 37.662052 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.65
• LOG S: -4.91
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6