3-methoxy-N-methyl-N-{[3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 363418
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(C2=CCCN(C2)C)cc(o1)CN(C(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1onc(c1)C1=CCCN(C1)C)C
• InChI: InChI=1S/C19H23N3O3/c1-21-9-5-7-15(12-21)18-11-17(25-20-18)13-22(2)19(23)14-6-4-8-16(10-14)24-3/h4,6-8,10-11H,5,9,12-13H2,1-3H3
• InChIKey: HVNMSSRTMDBSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-methyl-N-{[3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 3-methoxy-N-methyl-N-{[3-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 3-methoxy-N-methyl-N-{[3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)isoxazol-5-yl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.038035776
• LogD (pH = 7.4): 1.6084617
• Log P: 1.885611
• 摩尔折射率: 98.3648 cm^3
• 极化性: 36.617657 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.62
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5