3,5-dichloro-4-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 349523
• 分子式: C19H21Cl2N3O2
• 平均质量: 394.29494
• 单一同位素质量: 393.10108229
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2cnccc2)cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H21Cl2N3O2/c1-13-16(20)9-15(10-17(13)21)19(25)23-12-18(14-3-2-4-22-11-14)24-5-7-26-8-6-24/h2-4,9-11,18H,5-8,12H2,1H3,(H,23,25)
• InChIKey: AUNIFTQWNLDBAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-4-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 3,5-dichloro-4-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]benzamide
• 别名: 3,5-dichloro-4-methyl-N-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.43971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8718755
• LogD (pH = 7.4): 3.1312368
• Log P: 3.1357849
• 摩尔折射率: 103.9034 cm^3
• 极化性: 39.9289 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.63
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5