1-{[3-(4-chlorophenoxy)phenyl]methyl}-4-methyl-1,4-diazepan-5-one

• ChemBase编号: 486791
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: C1(=O)N(CCN(CC1)Cc1cc(Oc2ccc(Cl)cc2)ccc1)C
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)CN1CCC(=O)N(CC1)C
• InChI: InChI=1S/C19H21ClN2O2/c1-21-11-12-22(10-9-19(21)23)14-15-3-2-4-18(13-15)24-17-7-5-16(20)6-8-17/h2-8,13H,9-12,14H2,1H3
• InChIKey: FFQRZSMHZKJCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-chlorophenoxy)phenyl]methyl}-4-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[3-(4-chlorophenoxy)phenyl]methyl}-4-methyl-1,4-diazepan-5-one
• 别名: 1-[3-(4-chlorophenoxy)benzyl]-4-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6524732
• LogD (pH = 7.4): 2.4239357
• Log P: 3.202855
• 摩尔折射率: 96.0769 cm^3
• 极化性: 37.4042 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.93
• LOG S: -2.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4