N-{1-[(2-methylphenyl)methyl]cyclopropyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 769077
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(NC1(CC1)Cc1c(C)cccc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H27N3O2/c1-17-5-2-3-6-18(17)15-22(8-9-22)24-21(26)20(19-7-4-10-23-16-19)25-11-13-27-14-12-25/h2-7,10,16,20H,8-9,11-15H2,1H3,(H,24,26)
• InChIKey: MWCNPNQOSRJVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-methylphenyl)methyl]cyclopropyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{1-[(2-methylphenyl)methyl]cyclopropyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[1-(2-methylbenzyl)cyclopropyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.358726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3599143
• LogD (pH = 7.4): 2.4989483
• Log P: 2.5010316
• 摩尔折射率: 105.5767 cm^3
• 极化性: 41.16978 Å^3
• 极化表面积: 54.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.39
• 极化表面积: 54.46 Å^2