3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 835924
• 分子式: C17H17Cl2N3O2
• 平均质量: 366.24178
• 单一同位素质量: 365.06978216
• SMILES: C(=O)(N1CC(c2cc(c(cc2)Cl)Cl)OCC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H17Cl2N3O2/c1-20-16-12(3-2-6-21-16)17(23)22-7-8-24-15(10-22)11-4-5-13(18)14(19)9-11/h2-6,9,15H,7-8,10H2,1H3,(H,20,21)
• InChIKey: XALJOFKZVNDWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-N-methylpyridin-2-amine
• 别名: 3-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.857403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3280954
• LogD (pH = 7.4): 3.5410345
• Log P: 3.5446305
• 摩尔折射率: 96.2471 cm^3
• 极化性: 35.990955 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.31
• LOG S: -4.7
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3