2,2-dimethyl-N-{2-[4-(pyridin-2-ylmethyl)morpholin-2-yl]ethyl}propanamide

• ChemBase编号: 765509
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(Cc2ncccc2)CC(OCC1)CCNC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCCC1OCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C17H27N3O2/c1-17(2,3)16(21)19-9-7-15-13-20(10-11-22-15)12-14-6-4-5-8-18-14/h4-6,8,15H,7,9-13H2,1-3H3,(H,19,21)
• InChIKey: ZNRMVGKPRZXSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{2-[4-(pyridin-2-ylmethyl)morpholin-2-yl]ethyl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{2-[4-(pyridin-2-ylmethyl)morpholin-2-yl]ethyl}propanamide
• 别名: 2,2-dimethyl-N-{2-[4-(pyridin-2-ylmethyl)morpholin-2-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.627868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0345973
• LogD (pH = 7.4): 1.4906362
• Log P: 1.5010676
• 摩尔折射率: 86.6277 cm^3
• 极化性: 34.22271 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.5
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6