N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 410714
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)NC2CN(C3Cc4c(C3)cccc4)CCC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-13-18(20-12-24-13)19(23)21-16-7-4-8-22(11-16)17-9-14-5-2-3-6-15(14)10-17/h2-3,5-6,12,16-17H,4,7-11H2,1H3,(H,21,23)
• InChIKey: LWJLBZHIDBWCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.354393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54427224
• LogD (pH = 7.4): 1.2275816
• Log P: 2.1718643
• 摩尔折射率: 93.0979 cm^3
• 极化性: 35.15664 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.57
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3