6-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 846488
• 分子式: C19H21Cl2N3O2
• 平均质量: 394.29494
• 单一同位素质量: 393.10108229
• SMILES: N1(c2ncc(C(=O)N(CC)C)cc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C19H21Cl2N3O2/c1-3-23(2)19(25)14-5-7-18(22-11-14)24-8-9-26-17(12-24)13-4-6-15(20)16(21)10-13/h4-7,10-11,17H,3,8-9,12H2,1-2H3
• InChIKey: WQMICNKALLYCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.808043
• LogD (pH = 7.4): 3.8856127
• Log P: 3.8867042
• 摩尔折射率: 105.2305 cm^3
• 极化性: 39.652267 Å^3
• 极化表面积: 45.67 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: 2.87
• LOG S: -4.53
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4