2-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 673828
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(noc(c1)CC)C(=O)N1CCC(C(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-2-18-13-19(22-27-18)21(26)23-10-8-16(9-11-23)20(25)24-12-7-15-5-3-4-6-17(15)14-24/h3-6,13,16H,2,7-12,14H2,1H3
• InChIKey: FESPOBIQSILYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-({1-[(5-ethylisoxazol-3-yl)carbonyl]piperidin-4-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.221599
• LogD (pH = 7.4): 2.2215996
• Log P: 2.2215996
• 摩尔折射率: 103.5932 cm^3
• 极化性: 38.69165 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.18
• LOG S: -2.89
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3