N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 486623
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N(C(=O)CC)(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: CCC(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C22H29N3O3/c1-2-22(26)25(18-20-7-3-4-9-23-20)17-19-6-5-8-21(16-19)28-15-12-24-10-13-27-14-11-24/h3-9,16H,2,10-15,17-18H2,1H3
• InChIKey: NMEFKWXMSYCZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8708332
• LogD (pH = 7.4): 2.0004652
• Log P: 2.072818
• 摩尔折射率: 108.9891 cm^3
• 极化性: 42.648685 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.47
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8