N-[(3-methoxyphenyl)methyl]-2-(morpholin-4-yl)-N-propyl-2-(pyridin-3-yl)acetamide

• ChemBase编号: 716393
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(Cc1cc(OC)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)C(c1cccnc1)N1CCOCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O3/c1-3-10-25(17-18-6-4-8-20(15-18)27-2)22(26)21(19-7-5-9-23-16-19)24-11-13-28-14-12-24/h4-9,15-16,21H,3,10-14,17H2,1-2H3
• InChIKey: GZZKSGQRAFRJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-2-(morpholin-4-yl)-N-propyl-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-2-(morpholin-4-yl)-N-propyl-2-(pyridin-3-yl)acetamide
• 别名: N-(3-methoxybenzyl)-2-(4-morpholinyl)-N-propyl-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1000547
• LogD (pH = 7.4): 2.2526264
• Log P: 2.254951
• 摩尔折射率: 109.3122 cm^3
• 极化性: 42.646465 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.28
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8