N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 656460
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(CN(C(=O)CCC2N(C)CCCC2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)CCC1CCCCN1C)Cc1c(C)noc1C
• InChI: InChI=1S/C16H27N3O2/c1-12-15(13(2)21-17-12)11-19(4)16(20)9-8-14-7-5-6-10-18(14)3/h14H,5-11H2,1-4H3
• InChIKey: RZRROJQLWXVBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-methyl-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1913111
• LogD (pH = 7.4): -0.82678485
• Log P: 1.1643194
• 摩尔折射率: 84.7507 cm^3
• 极化性: 32.101166 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.17
• LOG S: -2.34
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5