N-methyl-3-(1-methylpiperidin-2-yl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}propanamide

• ChemBase编号: 388180
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: n1c(cc(o1)C(C)C)CN(C(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C17H29N3O2/c1-13(2)16-11-14(18-22-16)12-20(4)17(21)9-8-15-7-5-6-10-19(15)3/h11,13,15H,5-10,12H2,1-4H3
• InChIKey: SXSGXCZPKXDDLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.018944 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3536725
• LogD (pH = 7.4): 0.010812613
• Log P: 2.0019164
• 摩尔折射率: 88.6326 cm^3

Provided by Chembridge

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.8