2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)morpholine

• ChemBase编号: 562446
• 分子式: C19H19Cl2NO2
• 平均质量: 364.26566
• 单一同位素质量: 363.07928421
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H19Cl2NO2/c1-12-7-13(2)9-15(8-12)19(23)22-5-6-24-18(11-22)14-3-4-16(20)17(21)10-14/h3-4,7-10,18H,5-6,11H2,1-2H3
• InChIKey: JAUYEFPVGUDUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.07191
• LogD (pH = 7.4): 5.07191
• Log P: 5.07191
• 摩尔折射率: 97.9791 cm^3
• 极化性: 37.385376 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.21
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2