N-(5-methylhexan-2-yl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 822896
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)NC(CCC(C)C)C
• Canonical SMILES: CC(CCC(NC(=O)c1noc(c1)CN1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)8-9-16(3)22-21(25)20-12-19(26-23-20)14-24-11-10-17-6-4-5-7-18(17)13-24/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: JECGTAGVRFYHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methylhexan-2-yl)-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-(5-methylhexan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(1,4-dimethylpentyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.340905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.613785
• LogD (pH = 7.4): 3.8059769
• Log P: 3.8957791
• 摩尔折射率: 104.8875 cm^3
• 极化性: 39.71635 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.2
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7