2-(3,4-dichlorophenyl)-4-(2-methoxy-3-methylbenzoyl)morpholine

• ChemBase编号: 360490
• 分子式: C19H19Cl2NO3
• 平均质量: 380.26506
• 单一同位素质量: 379.07419883
• SMILES: C(=O)(c1c(c(ccc1)C)OC)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: COc1c(C)cccc1C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H19Cl2NO3/c1-12-4-3-5-14(18(12)24-2)19(23)22-8-9-25-17(11-22)13-6-7-15(20)16(21)10-13/h3-7,10,17H,8-9,11H2,1-2H3
• InChIKey: BNPUMEAJAXUOOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4008174
• LogD (pH = 7.4): 4.4008174
• Log P: 4.4008174
• 摩尔折射率: 99.4011 cm^3
• 极化性: 38.166523 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.17
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3