N-[3-(azepan-1-yl)propyl]-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 592649
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(CCCN1CCCCCC1)C
• Canonical SMILES: CN(C(=O)C(c1cccnc1)N1CCOCC1)CCCN1CCCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-23(10-7-13-24-11-4-2-3-5-12-24)21(26)20(19-8-6-9-22-18-19)25-14-16-27-17-15-25/h6,8-9,18,20H,2-5,7,10-17H2,1H3
• InChIKey: XCBVCHBVDFJYTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(azepan-1-yl)propyl]-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[3-(azepan-1-yl)propyl]-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[3-(1-azepanyl)propyl]-N-methyl-2-(4-morpholinyl)-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): -2.4086323
• LogD (pH = 7.4): -1.0544198
• Log P: 1.1823579
• 摩尔折射率: 108.5913 cm^3
• 极化性: 42.385616 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.94
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7