N-[1-(2-chlorophenyl)cyclopropyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 606686
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: C1(NC(=O)C(N2CCOCC2)c2cnccc2)(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NC1(CC1)c1ccccc1Cl
• InChI: InChI=1S/C20H22ClN3O2/c21-17-6-2-1-5-16(17)20(7-8-20)23-19(25)18(15-4-3-9-22-14-15)24-10-12-26-13-11-24/h1-6,9,14,18H,7-8,10-13H2,(H,23,25)
• InChIKey: MCJLUTJATFJHEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.344445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.196061
• LogD (pH = 7.4): 2.3014734
• Log P: 2.3029938
• 摩尔折射率: 100.5853 cm^3
• 极化性: 39.43124 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: 1.87
• LOG S: -2.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5