2-(3,4-dichlorophenyl)-4-(3-methoxypyridine-2-carbonyl)morpholine

• ChemBase编号: 433579
• 分子式: C17H16Cl2N2O3
• 平均质量: 367.22654
• 单一同位素质量: 366.05379774
• SMILES: C(=O)(c1ncccc1OC)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: COc1cccnc1C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H16Cl2N2O3/c1-23-14-3-2-6-20-16(14)17(22)21-7-8-24-15(10-21)11-4-5-12(18)13(19)9-11/h2-6,9,15H,7-8,10H2,1H3
• InChIKey: NYQGUEDUAPDCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(3-methoxypyridine-2-carbonyl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(3-methoxypyridine-2-carbonyl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(3-methoxypyridin-2-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0555573
• LogD (pH = 7.4): 3.0555737
• Log P: 3.055574
• 摩尔折射率: 91.831 cm^3
• 极化性: 35.555145 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3