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

• ChemBase编号: 847594
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c(cc(o1)CNC(=O)CCC1N(C)CCCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C20H27N3O3/c1-23-11-4-3-7-16(23)9-10-20(24)21-14-18-13-19(22-26-18)15-6-5-8-17(12-15)25-2/h5-6,8,12-13,16H,3-4,7,9-11,14H2,1-2H3,(H,21,24)
• InChIKey: RKCDUWIGJKRRFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.896759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98258466
• LogD (pH = 7.4): 0.29457775
• Log P: 2.4051175
• 摩尔折射率: 101.2177 cm^3
• 极化性: 40.199368 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.94
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7