methyl 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyridine-3-carboxylate

• ChemBase编号: 386836
• 分子式: C17H16Cl2N2O3
• 平均质量: 367.22654
• 单一同位素质量: 366.05379774
• SMILES: N1(c2ncc(C(=O)OC)cc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: COC(=O)c1ccc(nc1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H16Cl2N2O3/c1-23-17(22)12-3-5-16(20-9-12)21-6-7-24-15(10-21)11-2-4-13(18)14(19)8-11/h2-5,8-9,15H,6-7,10H2,1H3
• InChIKey: XUBSHOQXGDFDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyridine-3-carboxylate
• 别名: methyl 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.19778
• LogD (pH = 7.4): 4.234885
• Log P: 4.2353806
• 摩尔折射率: 93.6354 cm^3
• 极化性: 35.746563 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.25
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4