N-[1-(hydroxymethyl)cyclopentyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 749554
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1noc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c24-14-20(8-3-4-9-20)21-19(25)18-11-17(26-22-18)13-23-10-7-15-5-1-2-6-16(15)12-23/h1-2,5-6,11,24H,3-4,7-10,12-14H2,(H,21,25)
• InChIKey: OYULJXVENQZEBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cyclopentyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(hydroxymethyl)cyclopentyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-[1-(hydroxymethyl)cyclopentyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.43486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73020136
• LogD (pH = 7.4): 1.9223064
• Log P: 2.012086
• 摩尔折射率: 100.0406 cm^3
• 极化性: 37.78006 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5